N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(1H-indazol-6-yl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-2-[4-[(2S,3S)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-hydroxypiperidin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(3-methoxyazetidin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methoxypiperidin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;bis(N-[1-(5,7-difluoro-2,3-dihydro-1H-inden-1-yl)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide)

C229H300F13N45O33S — CID 167704188

IUPACN-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(1H-indazol-6-yl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-2-[4-[(2S,3S)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-hydroxypiperidin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(3-methoxyazetidin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methoxypiperidin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;bis(N-[1-(5,7-difluoro-2,3-dihydro-1H-inden-1-yl)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide)
SMILESCCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)C(NC(=O)c2ccnn2CC)C2CCc3cc(F)cc(F)c32)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)C(NC(=O)c2ccnn2CC)C2CCc3cc(F)cc(F)c32)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2ccc3cn[nH]c3c2)C2CCCCC2)c(F)c1.CCC(=O)N[C@H](C(=O)N1CCS(=O)(=O)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCCCC2)c(F)c1.CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCCCC2)c(F)c1)C(=O)N1CC(OC)C1.CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCCCC2)c(F)c1)C(=O)N1CCC(O)CC1.CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCCCC2)c(F)c1)C(=O)N1CCC(OC)CC1
InChIInChI=1S/2C35H42F3N7O4.C35H44F3N7O4.C32H45FN6O5.C31H43FN6O6S.C31H43FN6O5.C30H41FN6O5/c2*1-5-29(46)41-31(35(49)44-15-13-43(4)14-16-44)20(3)21-8-10-27(25(37)18-21)40-34(48)32(42-33(47)28-11-12-39-45(28)6-2)24-9-7-22-17-23(36)19-26(38)30(22)24;1-4-29(46)41-30(33(48)45-16-14-44(3)15-17-45)21(2)23-11-13-27(26(36)18-23)40-32(47)31(22-8-6-5-7-9-22)42-34(49)35(37,38)25-12-10-24-20-39-43-28(24)19-25;1-4-28(40)35-26(32(43)38-17-14-23(44-3)15-18-38)20-21-11-12-25(24(33)19-21)36-31(42)29(22-9-7-6-8-10-22)37-30(41)27-13-16-34-39(27)5-2;1-4-26(39)35-27(31(42)37-15-17-45(43,44)18-16-37)20(3)22-11-12-24(23(32)19-22)34-30(41)28(21-9-7-6-8-10-21)36-29(40)25-13-14-33-38(25)5-2;1-3-27(40)34-25(31(43)37-16-13-22(39)14-17-37)19-20-10-11-24(23(32)18-20)35-30(42)28(21-8-6-5-7-9-21)36-29(41)26-12-15-33-38(26)4-2;1-4-26(38)33-24(30(41)36-17-21(18-36)42-3)16-19-11-12-23(22(31)15-19)34-29(40)27(20-9-7-6-8-10-20)35-28(39)25-13-14-32-37(25)5-2/h2*8,10-12,17-20,24,31-32H,5-7,9,13-16H2,1-4H3,(H,40,48)(H,41,46)(H,42,47);10-13,18-22,30-31H,4-9,14-17H2,1-3H3,(H,39,43)(H,40,47)(H,41,46)(H,42,49);11-13,16,19,22-23,26,29H,4-10,14-15,17-18,20H2,1-3H3,(H,35,40)(H,36,42)(H,37,41);11-14,19-21,27-28H,4-10,15-18H2,1-3H3,(H,34,41)(H,35,39)(H,36,40);10-12,15,18,21-22,25,28,39H,3-9,13-14,16-17,19H2,1-2H3,(H,34,40)(H,35,42)(H,36,41);11-15,20-21,24,27H,4-10,16-18H2,1-3H3,(H,33,38)(H,34,40)(H,35,39)/t2*20-,24?,31+,32?;21-,30+,31-;26-,29+;20-,27-,28-;25-,28+;24-,27+/m0001011/s1
InChIKeyYVVKXTXPJGPXQM-LWKZWKFISA-N
MW4490.24 g/mol
LogP22.87
Rot. Bonds79

About N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(1H-indazol-6-yl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-2-[4-[(2S,3S)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-hydroxypiperidin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(3-methoxyazetidin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methoxypiperidin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;bis(N-[1-(5,7-difluoro-2,3-dihydro-1H-inden-1-yl)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide)

N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(1H-indazol-6-yl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-2-[4-[(2S,3S)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-hydroxypiperidin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(3-methoxyazetidin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methoxypiperidin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;bis(N-[1-(5,7-difluoro-2,3-dihydro-1H-inden-1-yl)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide) (PubChem CID 167704188) has the molecular formula C229H300F13N45O33S and a molecular weight of 4490.24 g/mol. Its IUPAC name is N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(1H-indazol-6-yl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-2-[4-[(2S,3S)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-hydroxypiperidin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(3-methoxyazetidin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methoxypiperidin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;bis(N-[1-(5,7-difluoro-2,3-dihydro-1H-inden-1-yl)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide).

Molecular Properties

Compound NameN-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(1H-indazol-6-yl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-2-[4-[(2S,3S)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-hydroxypiperidin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(3-methoxyazetidin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methoxypiperidin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;bis(N-[1-(5,7-difluoro-2,3-dihydro-1H-inden-1-yl)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide)
PubChem CID167704188
Molecular FormulaC229H300F13N45O33S
Molecular Weight4490.24 g/mol
Exact Mass4487.27
IUPAC NameN-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(1H-indazol-6-yl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-2-[4-[(2S,3S)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-hydroxypiperidin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(3-methoxyazetidin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methoxypiperidin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;bis(N-[1-(5,7-difluoro-2,3-dihydro-1H-inden-1-yl)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide)
SMILESCCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)C(NC(=O)c2ccnn2CC)C2CCc3cc(F)cc(F)c32)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)C(NC(=O)c2ccnn2CC)C2CCc3cc(F)cc(F)c32)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2ccc3cn[nH]c3c2)C2CCCCC2)c(F)c1.CCC(=O)N[C@H](C(=O)N1CCS(=O)(=O)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCCCC2)c(F)c1.CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCCCC2)c(F)c1)C(=O)N1CC(OC)C1.CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCCCC2)c(F)c1)C(=O)N1CCC(O)CC1.CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCCCC2)c(F)c1)C(=O)N1CCC(OC)CC1
InChIInChI=1S/2C35H42F3N7O4.C35H44F3N7O4.C32H45FN6O5.C31H43FN6O6S.C31H43FN6O5.C30H41FN6O5/c2*1-5-29(46)41-31(35(49)44-15-13-43(4)14-16-44)20(3)21-8-10-27(25(37)18-21)40-34(48)32(42-33(47)28-11-12-39-45(28)6-2)24-9-7-22-17-23(36)19-26(38)30(22)24;1-4-29(46)41-30(33(48)45-16-14-44(3)15-17-45)21(2)23-11-13-27(26(36)18-23)40-32(47)31(22-8-6-5-7-9-22)42-34(49)35(37,38)25-12-10-24-20-39-43-28(24)19-25;1-4-28(40)35-26(32(43)38-17-14-23(44-3)15-18-38)20-21-11-12-25(24(33)19-21)36-31(42)29(22-9-7-6-8-10-22)37-30(41)27-13-16-34-39(27)5-2;1-4-26(39)35-27(31(42)37-15-17-45(43,44)18-16-37)20(3)22-11-12-24(23(32)19-22)34-30(41)28(21-9-7-6-8-10-21)36-29(40)25-13-14-33-38(25)5-2;1-3-27(40)34-25(31(43)37-16-13-22(39)14-17-37)19-20-10-11-24(23(32)18-20)35-30(42)28(21-8-6-5-7-9-21)36-29(41)26-12-15-33-38(26)4-2;1-4-26(38)33-24(30(41)36-17-21(18-36)42-3)16-19-11-12-23(22(31)15-19)34-29(40)27(20-9-7-6-8-10-20)35-28(39)25-13-14-32-37(25)5-2/h2*8,10-12,17-20,24,31-32H,5-7,9,13-16H2,1-4H3,(H,40,48)(H,41,46)(H,42,47);10-13,18-22,30-31H,4-9,14-17H2,1-3H3,(H,39,43)(H,40,47)(H,41,46)(H,42,49);11-13,16,19,22-23,26,29H,4-10,14-15,17-18,20H2,1-3H3,(H,35,40)(H,36,42)(H,37,41);11-14,19-21,27-28H,4-10,15-18H2,1-3H3,(H,34,41)(H,35,39)(H,36,40);10-12,15,18,21-22,25,28,39H,3-9,13-14,16-17,19H2,1-2H3,(H,34,40)(H,35,42)(H,36,41);11-15,20-21,24,27H,4-10,16-18H2,1-3H3,(H,33,38)(H,34,40)(H,35,39)/t2*20-,24?,31+,32?;21-,30+,31-;26-,29+;20-,27-,28-;25-,28+;24-,27+/m0001011/s1
InChIKeyYVVKXTXPJGPXQM-LWKZWKFISA-N
XLogP22.87
TPSA971.42 Ų
H-Bond Donors23
H-Bond Acceptors49
Rotatable Bonds79
Heavy Atoms321
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004490.24
LogP ≤ 522.87
H-Bond Donors ≤ 523
H-Bond Acceptors ≤ 1049

Analyze N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(1H-indazol-6-yl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-2-[4-[(2S,3S)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-hydroxypiperidin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(3-methoxyazetidin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methoxypiperidin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;bis(N-[1-(5,7-difluoro-2,3-dihydro-1H-inden-1-yl)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide) with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(1H-indazol-6-yl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-2-[4-[(2S,3S)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-hydroxypiperidin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(3-methoxyazetidin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methoxypiperidin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;bis(N-[1-(5,7-difluoro-2,3-dihydro-1H-inden-1-yl)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide)?
The IUPAC name of N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(1H-indazol-6-yl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-2-[4-[(2S,3S)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-hydroxypiperidin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(3-methoxyazetidin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methoxypiperidin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;bis(N-[1-(5,7-difluoro-2,3-dihydro-1H-inden-1-yl)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide) (CID 167704188) is N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(1H-indazol-6-yl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-2-[4-[(2S,3S)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-hydroxypiperidin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(3-methoxyazetidin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methoxypiperidin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;bis(N-[1-(5,7-difluoro-2,3-dihydro-1H-inden-1-yl)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide).
What is the SMILES notation for N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(1H-indazol-6-yl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-2-[4-[(2S,3S)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-hydroxypiperidin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(3-methoxyazetidin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methoxypiperidin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;bis(N-[1-(5,7-difluoro-2,3-dihydro-1H-inden-1-yl)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide)?
The canonical SMILES for N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(1H-indazol-6-yl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-2-[4-[(2S,3S)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-hydroxypiperidin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(3-methoxyazetidin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methoxypiperidin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;bis(N-[1-(5,7-difluoro-2,3-dihydro-1H-inden-1-yl)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide) is CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)C(NC(=O)c2ccnn2CC)C2CCc3cc(F)cc(F)c32)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)C(NC(=O)c2ccnn2CC)C2CCc3cc(F)cc(F)c32)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2ccc3cn[nH]c3c2)C2CCCCC2)c(F)c1.CCC(=O)N[C@H](C(=O)N1CCS(=O)(=O)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCCCC2)c(F)c1.CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCCCC2)c(F)c1)C(=O)N1CC(OC)C1.CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCCCC2)c(F)c1)C(=O)N1CCC(O)CC1.CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCCCC2)c(F)c1)C(=O)N1CCC(OC)CC1.
What is the InChIKey of N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(1H-indazol-6-yl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-2-[4-[(2S,3S)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-hydroxypiperidin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(3-methoxyazetidin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methoxypiperidin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;bis(N-[1-(5,7-difluoro-2,3-dihydro-1H-inden-1-yl)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide)?
The InChIKey is YVVKXTXPJGPXQM-LWKZWKFISA-N. The full InChI is InChI=1S/2C35H42F3N7O4.C35H44F3N7O4.C32H45FN6O5.C31H43FN6O6S.C31H43FN6O5.C30H41FN6O5/c2*1-5-29(46)41-31(35(49)44-15-13-43(4)14-16-44)20(3)21-8-10-27(25(37)18-21)40-34(48)32(42-33(47)28-11-12-39-45(28)6-2)24-9-7-22-17-23(36)19-26(38)30(22)24;1-4-29(46)41-30(33(48)45-16-14-44(3)15-17-45)21(2)23-11-13-27(26(36)18-23)40-32(47)31(22-8-6-5-7-9-22)42-34(49)35(37,38)25-12-10-24-20-39-43-28(24)19-25;1-4-28(40)35-26(32(43)38-17-14-23(44-3)15-18-38)20-21-11-12-25(24(33)19-21)36-31(42)29(22-9-7-6-8-10-22)37-30(41)27-13-16-34-39(27)5-2;1-4-26(39)35-27(31(42)37-15-17-45(43,44)18-16-37)20(3)22-11-12-24(23(32)19-22)34-30(41)28(21-9-7-6-8-10-21)36-29(40)25-13-14-33-38(25)5-2;1-3-27(40)34-25(31(43)37-16-13-22(39)14-17-37)19-20-10-11-24(23(32)18-20)35-30(42)28(21-8-6-5-7-9-21)36-29(41)26-12-15-33-38(26)4-2;1-4-26(38)33-24(30(41)36-17-21(18-36)42-3)16-19-11-12-23(22(31)15-19)34-29(40)27(20-9-7-6-8-10-20)35-28(39)25-13-14-32-37(25)5-2/h2*8,10-12,17-20,24,31-32H,5-7,9,13-16H2,1-4H3,(H,40,48)(H,41,46)(H,42,47);10-13,18-22,30-31H,4-9,14-17H2,1-3H3,(H,39,43)(H,40,47)(H,41,46)(H,42,49);11-13,16,19,22-23,26,29H,4-10,14-15,17-18,20H2,1-3H3,(H,35,40)(H,36,42)(H,37,41);11-14,19-21,27-28H,4-10,15-18H2,1-3H3,(H,34,41)(H,35,39)(H,36,40);10-12,15,18,21-22,25,28,39H,3-9,13-14,16-17,19H2,1-2H3,(H,34,40)(H,35,42)(H,36,41);11-15,20-21,24,27H,4-10,16-18H2,1-3H3,(H,33,38)(H,34,40)(H,35,39)/t2*20-,24?,31+,32?;21-,30+,31-;26-,29+;20-,27-,28-;25-,28+;24-,27+/m0001011/s1.
What are the key properties of N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(1H-indazol-6-yl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-2-[4-[(2S,3S)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-hydroxypiperidin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(3-methoxyazetidin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methoxypiperidin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;bis(N-[1-(5,7-difluoro-2,3-dihydro-1H-inden-1-yl)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide)?
N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(1H-indazol-6-yl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-2-[4-[(2S,3S)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-hydroxypiperidin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(3-methoxyazetidin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methoxypiperidin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;bis(N-[1-(5,7-difluoro-2,3-dihydro-1H-inden-1-yl)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide) has a molecular weight of 4490.24 g/mol, XLogP of 22.87, 79 rotatable bonds, 23 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(1H-indazol-6-yl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-2-[4-[(2S,3S)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-hydroxypiperidin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(3-methoxyazetidin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methoxypiperidin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;bis(N-[1-(5,7-difluoro-2,3-dihydro-1H-inden-1-yl)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide) is sourced from PubChem (CID 167704188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).