N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cycloheptyl-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-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-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-(4,4-difluorocyclohexyl)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide

C168H229F13N32O23 — CID 167624142

IUPACN-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cycloheptyl-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-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-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-(4,4-difluorocyclohexyl)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
SMILESCCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2ccc(OC)nc2)C2CCC(F)(F)CC2)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)c2ccc(OC)nc2)C2CCCCC2)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)c2ccc(OC)nc2)C2CCCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCCCCC2)c(F)c1
InChIInChI=1S/C35H47F3N6O5.C34H43F5N6O5.C34H45F3N6O5.C33H48FN7O4.C32H46FN7O4/c1-5-28(45)41-30(33(47)44-18-16-43(3)17-19-44)22(2)24-12-14-27(26(36)20-24)40-32(46)31(23-10-8-6-7-9-11-23)42-34(48)35(37,38)25-13-15-29(49-4)39-21-25;1-5-26(46)42-28(31(48)45-16-14-44(3)15-17-45)20(2)22-6-8-25(24(35)18-22)41-30(47)29(21-10-12-33(36,37)13-11-21)43-32(49)34(38,39)23-7-9-27(50-4)40-19-23;1-5-27(44)40-29(32(46)43-17-15-42(3)16-18-43)21(2)23-11-13-26(25(35)19-23)39-31(45)30(22-9-7-6-8-10-22)41-33(47)34(36,37)24-12-14-28(48-4)38-20-24;1-5-28(42)37-29(33(45)40-19-17-39(4)18-20-40)22(3)24-13-14-26(25(34)21-24)36-32(44)30(23-11-9-7-8-10-12-23)38-31(43)27-15-16-35-41(27)6-2;1-5-27(41)36-28(32(44)39-18-16-38(4)17-19-39)21(3)23-12-13-25(24(33)20-23)35-31(43)29(22-10-8-7-9-11-22)37-30(42)26-14-15-34-40(26)6-2/h12-15,20-23,30-31H,5-11,16-19H2,1-4H3,(H,40,46)(H,41,45)(H,42,48);6-9,18-21,28-29H,5,10-17H2,1-4H3,(H,41,47)(H,42,46)(H,43,49);11-14,19-22,29-30H,5-10,15-18H2,1-4H3,(H,39,45)(H,40,44)(H,41,47);13-16,21-23,29-30H,5-12,17-20H2,1-4H3,(H,36,44)(H,37,42)(H,38,43);12-15,20-22,28-29H,5-11,16-19H2,1-4H3,(H,35,43)(H,36,41)(H,37,42)/t22-,30+,31-;20-,28+,29-;21-,29+,30-;22-,29+,30-;21-,28+,29-/m00000/s1
InChIKeyMVUCPMNJKNTVRY-NPFMQGTBSA-N
MW3311.85 g/mol
LogP18.68
Rot. Bonds58

About N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cycloheptyl-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-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-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-(4,4-difluorocyclohexyl)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide

N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cycloheptyl-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-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-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-(4,4-difluorocyclohexyl)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide (PubChem CID 167624142) has the molecular formula C168H229F13N32O23 and a molecular weight of 3311.85 g/mol. Its IUPAC name is N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cycloheptyl-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-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-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-(4,4-difluorocyclohexyl)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide.

Molecular Properties

Compound NameN-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cycloheptyl-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-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-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-(4,4-difluorocyclohexyl)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
PubChem CID167624142
Molecular FormulaC168H229F13N32O23
Molecular Weight3311.85 g/mol
Exact Mass3309.75
IUPAC NameN-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cycloheptyl-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-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-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-(4,4-difluorocyclohexyl)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
SMILESCCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2ccc(OC)nc2)C2CCC(F)(F)CC2)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)c2ccc(OC)nc2)C2CCCCC2)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)c2ccc(OC)nc2)C2CCCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCCCCC2)c(F)c1
InChIInChI=1S/C35H47F3N6O5.C34H43F5N6O5.C34H45F3N6O5.C33H48FN7O4.C32H46FN7O4/c1-5-28(45)41-30(33(47)44-18-16-43(3)17-19-44)22(2)24-12-14-27(26(36)20-24)40-32(46)31(23-10-8-6-7-9-11-23)42-34(48)35(37,38)25-13-15-29(49-4)39-21-25;1-5-26(46)42-28(31(48)45-16-14-44(3)15-17-45)20(2)22-6-8-25(24(35)18-22)41-30(47)29(21-10-12-33(36,37)13-11-21)43-32(49)34(38,39)23-7-9-27(50-4)40-19-23;1-5-27(44)40-29(32(46)43-17-15-42(3)16-18-43)21(2)23-11-13-26(25(35)19-23)39-31(45)30(22-9-7-6-8-10-22)41-33(47)34(36,37)24-12-14-28(48-4)38-20-24;1-5-28(42)37-29(33(45)40-19-17-39(4)18-20-40)22(3)24-13-14-26(25(34)21-24)36-32(44)30(23-11-9-7-8-10-12-23)38-31(43)27-15-16-35-41(27)6-2;1-5-27(41)36-28(32(44)39-18-16-38(4)17-19-39)21(3)23-12-13-25(24(33)20-23)35-31(43)29(22-10-8-7-9-11-22)37-30(42)26-14-15-34-40(26)6-2/h12-15,20-23,30-31H,5-11,16-19H2,1-4H3,(H,40,46)(H,41,45)(H,42,48);6-9,18-21,28-29H,5,10-17H2,1-4H3,(H,41,47)(H,42,46)(H,43,49);11-14,19-22,29-30H,5-10,15-18H2,1-4H3,(H,39,45)(H,40,44)(H,41,47);13-16,21-23,29-30H,5-12,17-20H2,1-4H3,(H,36,44)(H,37,42)(H,38,43);12-15,20-22,28-29H,5-11,16-19H2,1-4H3,(H,35,43)(H,36,41)(H,37,42)/t22-,30+,31-;20-,28+,29-;21-,29+,30-;22-,29+,30-;21-,28+,29-/m00000/s1
InChIKeyMVUCPMNJKNTVRY-NPFMQGTBSA-N
XLogP18.68
TPSA656.25 Ų
H-Bond Donors15
H-Bond Acceptors35
Rotatable Bonds58
Heavy Atoms236
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003311.85
LogP ≤ 518.68
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1035

Analyze N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cycloheptyl-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-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-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-(4,4-difluorocyclohexyl)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide with MolForge

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N-cyclohexyl-4-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]benzamide;N-(3,3-diphenylpropyl)-4-[5-pyridin-3-yl-3-(trifluoromethyl)pyrazol-1-yl]benzamide;N-hexyl-4-[5-pyridin-3-yl-3-(trifluoromethyl)pyrazol-1-yl]benzamide;N-methyl-N-pyridin-4-yl-4-[5-pyridin-3-yl-3-(trifluoromethyl)pyrazol-1-yl]benzamide;4-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]benzamide
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(2S)-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-5-(6-methoxy-3-pyridinyl)-2-(4-methylcyclohexyl)-4-oxopentanamide;(2S)-2-(4,4-dimethylcyclohexyl)-4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide;4-(2-ethylpyrazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-[1-(4-fluorophenyl)ethyl]-4-oxobutanamide;2-[2-(2-ethylpyrazol-3-yl)-2-oxoethyl]-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-3-phenylpentanamide
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N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-5,5-difluoro-5-(6-methoxy-3-pyridinyl)-4-oxopentanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-4-(2-ethylpyrazol-3-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1-fluorocyclopropane-1-carboxamide;2-(cyclopropylmethyl)-N-[(2R,3S)-3-[3-fluoro-4-[[(2S)-2-(4-methylcyclohexyl)-4-oxo-4-(2-propan-2-ylpyrazol-3-yl)butanoyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]pyrazole-3-carboxamide;N-[(2R,3S)-3-[3-fluoro-4-[[(2S)-2-(4-methylcyclohexyl)-4-oxo-4-(2-propan-2-ylpyrazol-3-yl)butanoyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
CID 158218982
CID 159495054
CID 159495054
(4R)-4-[3-[3-(2-cyclopropylacetyl)phenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;3-fluoro-5-[2-[(1S)-1-[[2-(5-fluoro-1H-indol-3-yl)acetyl]amino]-2-(3-fluoro-5-methylphenyl)ethyl]-3-pyridinyl]-N-methylbenzamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(6-methoxy-3-pyridinyl)-2-pyridinyl]ethyl]acetamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(4-fluoro-3-methylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
CID 159518296
2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-(2-pyridin-2-ylethyl)benzamide;2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-(pyridin-2-ylmethyl)benzamide;2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-(pyridin-3-ylmethyl)benzamide;2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxy-N-(pyridin-4-ylmethyl)benzamide
CID 159520192

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cycloheptyl-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-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-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-(4,4-difluorocyclohexyl)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide?
The IUPAC name of N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cycloheptyl-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-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-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-(4,4-difluorocyclohexyl)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide (CID 167624142) is N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cycloheptyl-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-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-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-(4,4-difluorocyclohexyl)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide.
What is the SMILES notation for N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cycloheptyl-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-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-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-(4,4-difluorocyclohexyl)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide?
The canonical SMILES for N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cycloheptyl-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-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-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-(4,4-difluorocyclohexyl)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide is CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2ccc(OC)nc2)C2CCC(F)(F)CC2)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)c2ccc(OC)nc2)C2CCCCC2)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)c2ccc(OC)nc2)C2CCCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCCCCC2)c(F)c1.
What is the InChIKey of N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cycloheptyl-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-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-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-(4,4-difluorocyclohexyl)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide?
The InChIKey is MVUCPMNJKNTVRY-NPFMQGTBSA-N. The full InChI is InChI=1S/C35H47F3N6O5.C34H43F5N6O5.C34H45F3N6O5.C33H48FN7O4.C32H46FN7O4/c1-5-28(45)41-30(33(47)44-18-16-43(3)17-19-44)22(2)24-12-14-27(26(36)20-24)40-32(46)31(23-10-8-6-7-9-11-23)42-34(48)35(37,38)25-13-15-29(49-4)39-21-25;1-5-26(46)42-28(31(48)45-16-14-44(3)15-17-45)20(2)22-6-8-25(24(35)18-22)41-30(47)29(21-10-12-33(36,37)13-11-21)43-32(49)34(38,39)23-7-9-27(50-4)40-19-23;1-5-27(44)40-29(32(46)43-17-15-42(3)16-18-43)21(2)23-11-13-26(25(35)19-23)39-31(45)30(22-9-7-6-8-10-22)41-33(47)34(36,37)24-12-14-28(48-4)38-20-24;1-5-28(42)37-29(33(45)40-19-17-39(4)18-20-40)22(3)24-13-14-26(25(34)21-24)36-32(44)30(23-11-9-7-8-10-12-23)38-31(43)27-15-16-35-41(27)6-2;1-5-27(41)36-28(32(44)39-18-16-38(4)17-19-39)21(3)23-12-13-25(24(33)20-23)35-31(43)29(22-10-8-7-9-11-22)37-30(42)26-14-15-34-40(26)6-2/h12-15,20-23,30-31H,5-11,16-19H2,1-4H3,(H,40,46)(H,41,45)(H,42,48);6-9,18-21,28-29H,5,10-17H2,1-4H3,(H,41,47)(H,42,46)(H,43,49);11-14,19-22,29-30H,5-10,15-18H2,1-4H3,(H,39,45)(H,40,44)(H,41,47);13-16,21-23,29-30H,5-12,17-20H2,1-4H3,(H,36,44)(H,37,42)(H,38,43);12-15,20-22,28-29H,5-11,16-19H2,1-4H3,(H,35,43)(H,36,41)(H,37,42)/t22-,30+,31-;20-,28+,29-;21-,29+,30-;22-,29+,30-;21-,28+,29-/m00000/s1.
What are the key properties of N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cycloheptyl-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-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-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-(4,4-difluorocyclohexyl)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide?
N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cycloheptyl-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-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-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-(4,4-difluorocyclohexyl)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide has a molecular weight of 3311.85 g/mol, XLogP of 18.68, 58 rotatable bonds, 15 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cycloheptyl-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-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-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-(4,4-difluorocyclohexyl)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide is sourced from PubChem (CID 167624142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).