N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-oxo-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]butan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-2-[4-[(2S,3R)-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-[(2S,3R)-4-[4-(2-methoxyethyl)piperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-morpholin-4-yl-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(oxan-4-ylamino)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide

C202H277F8N39O29S — CID 167615288

IUPACN-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-oxo-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]butan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-2-[4-[(2S,3R)-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-[(2S,3R)-4-[4-(2-methoxyethyl)piperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-morpholin-4-yl-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(oxan-4-ylamino)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
SMILESCCC(=O)N[C@@H](C(=O)N1CCN(C(C)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(CCOC)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(Cc2ccccn2)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2cccc(C#N)c2)C2CCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCOCC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)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](C(=O)NC1CCOCC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCCCC2)c(F)c1
InChIInChI=1S/C40H46F3N7O4.C34H50FN7O5.C34H50FN7O4.C32H45FN6O5.C31H43FN6O6S.C31H43FN6O5/c1-3-34(51)47-35(38(53)50-20-18-49(19-21-50)25-31-14-7-8-17-45-31)26(2)29-15-16-33(32(41)23-29)46-37(52)36(28-11-5-4-6-12-28)48-39(54)40(42,43)30-13-9-10-27(22-30)24-44;1-5-29(43)38-30(34(46)41-18-16-40(17-19-41)20-21-47-4)23(3)25-12-13-27(26(35)22-25)37-33(45)31(24-10-8-7-9-11-24)39-32(44)28-14-15-36-42(28)6-2;1-6-29(43)38-30(34(46)41-19-17-40(18-20-41)22(3)4)23(5)25-13-14-27(26(35)21-25)37-33(45)31(24-11-9-8-10-12-24)39-32(44)28-15-16-36-42(28)7-2;1-4-27(40)37-28(31(42)35-23-14-17-44-18-15-23)20(3)22-11-12-25(24(33)19-22)36-32(43)29(21-9-7-6-8-10-21)38-30(41)26-13-16-34-39(26)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;1-4-26(39)35-27(31(42)37-15-17-43-18-16-37)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/h7-10,13-17,22-23,26,28,35-36H,3-6,11-12,18-21,25H2,1-2H3,(H,46,52)(H,47,51)(H,48,54);12-15,22-24,30-31H,5-11,16-21H2,1-4H3,(H,37,45)(H,38,43)(H,39,44);13-16,21-24,30-31H,6-12,17-20H2,1-5H3,(H,37,45)(H,38,43)(H,39,44);11-13,16,19-21,23,28-29H,4-10,14-15,17-18H2,1-3H3,(H,35,42)(H,36,43)(H,37,40)(H,38,41);11-14,19-21,27-28H,4-10,15-18H2,1-3H3,(H,34,41)(H,35,39)(H,36,40);11-14,19-21,27-28H,4-10,15-18H2,1-3H3,(H,34,41)(H,35,39)(H,36,40)/t26-,35+,36-;2*23-,30+,31-;20-,28+,29-;2*20-,27+,28-/m000000/s1
InChIKeyLQPVDWXPNTVUPJ-PGIJCUNASA-N
MW3899.73 g/mol
LogP21.77
Rot. Bonds73

About N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-oxo-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]butan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-2-[4-[(2S,3R)-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-[(2S,3R)-4-[4-(2-methoxyethyl)piperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-morpholin-4-yl-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(oxan-4-ylamino)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide

N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-oxo-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]butan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-2-[4-[(2S,3R)-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-[(2S,3R)-4-[4-(2-methoxyethyl)piperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-morpholin-4-yl-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(oxan-4-ylamino)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide (PubChem CID 167615288) has the molecular formula C202H277F8N39O29S and a molecular weight of 3899.73 g/mol. Its IUPAC name is N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-oxo-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]butan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-2-[4-[(2S,3R)-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-[(2S,3R)-4-[4-(2-methoxyethyl)piperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-morpholin-4-yl-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(oxan-4-ylamino)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-oxo-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]butan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-2-[4-[(2S,3R)-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-[(2S,3R)-4-[4-(2-methoxyethyl)piperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-morpholin-4-yl-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(oxan-4-ylamino)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
PubChem CID167615288
Molecular FormulaC202H277F8N39O29S
Molecular Weight3899.73 g/mol
Exact Mass3897.10
IUPAC NameN-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-oxo-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]butan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-2-[4-[(2S,3R)-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-[(2S,3R)-4-[4-(2-methoxyethyl)piperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-morpholin-4-yl-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(oxan-4-ylamino)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
SMILESCCC(=O)N[C@@H](C(=O)N1CCN(C(C)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(CCOC)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(Cc2ccccn2)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2cccc(C#N)c2)C2CCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCOCC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)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](C(=O)NC1CCOCC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCCCC2)c(F)c1
InChIInChI=1S/C40H46F3N7O4.C34H50FN7O5.C34H50FN7O4.C32H45FN6O5.C31H43FN6O6S.C31H43FN6O5/c1-3-34(51)47-35(38(53)50-20-18-49(19-21-50)25-31-14-7-8-17-45-31)26(2)29-15-16-33(32(41)23-29)46-37(52)36(28-11-5-4-6-12-28)48-39(54)40(42,43)30-13-9-10-27(22-30)24-44;1-5-29(43)38-30(34(46)41-18-16-40(17-19-41)20-21-47-4)23(3)25-12-13-27(26(35)22-25)37-33(45)31(24-10-8-7-9-11-24)39-32(44)28-14-15-36-42(28)6-2;1-6-29(43)38-30(34(46)41-19-17-40(18-20-41)22(3)4)23(5)25-13-14-27(26(35)21-25)37-33(45)31(24-11-9-8-10-12-24)39-32(44)28-15-16-36-42(28)7-2;1-4-27(40)37-28(31(42)35-23-14-17-44-18-15-23)20(3)22-11-12-25(24(33)19-22)36-32(43)29(21-9-7-6-8-10-21)38-30(41)26-13-16-34-39(26)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;1-4-26(39)35-27(31(42)37-15-17-43-18-16-37)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/h7-10,13-17,22-23,26,28,35-36H,3-6,11-12,18-21,25H2,1-2H3,(H,46,52)(H,47,51)(H,48,54);12-15,22-24,30-31H,5-11,16-21H2,1-4H3,(H,37,45)(H,38,43)(H,39,44);13-16,21-24,30-31H,6-12,17-20H2,1-5H3,(H,37,45)(H,38,43)(H,39,44);11-13,16,19-21,23,28-29H,4-10,14-15,17-18H2,1-3H3,(H,35,42)(H,36,43)(H,37,40)(H,38,41);11-14,19-21,27-28H,4-10,15-18H2,1-3H3,(H,34,41)(H,35,39)(H,36,40);11-14,19-21,27-28H,4-10,15-18H2,1-3H3,(H,34,41)(H,35,39)(H,36,40)/t26-,35+,36-;2*23-,30+,31-;20-,28+,29-;2*20-,27+,28-/m000000/s1
InChIKeyLQPVDWXPNTVUPJ-PGIJCUNASA-N
XLogP21.77
TPSA851.78 Ų
H-Bond Donors19
H-Bond Acceptors44
Rotatable Bonds73
Heavy Atoms279
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003899.73
LogP ≤ 521.77
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1044

Analyze N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-oxo-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]butan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-2-[4-[(2S,3R)-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-[(2S,3R)-4-[4-(2-methoxyethyl)piperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-morpholin-4-yl-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(oxan-4-ylamino)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-(4-propan-2-ylpiperazin-1-yl)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-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-oxo-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]butan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-2-[4-[(2S,3R)-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-[(2S,3R)-4-[4-(2-methoxyethyl)piperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-morpholin-4-yl-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(oxan-4-ylamino)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?
The IUPAC name of N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-oxo-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]butan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-2-[4-[(2S,3R)-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-[(2S,3R)-4-[4-(2-methoxyethyl)piperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-morpholin-4-yl-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(oxan-4-ylamino)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide (CID 167615288) is N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-oxo-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]butan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-2-[4-[(2S,3R)-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-[(2S,3R)-4-[4-(2-methoxyethyl)piperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-morpholin-4-yl-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(oxan-4-ylamino)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-oxo-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]butan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-2-[4-[(2S,3R)-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-[(2S,3R)-4-[4-(2-methoxyethyl)piperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-morpholin-4-yl-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(oxan-4-ylamino)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?
The canonical SMILES for N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-oxo-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]butan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-2-[4-[(2S,3R)-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-[(2S,3R)-4-[4-(2-methoxyethyl)piperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-morpholin-4-yl-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(oxan-4-ylamino)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide is CCC(=O)N[C@@H](C(=O)N1CCN(C(C)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(CCOC)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(Cc2ccccn2)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2cccc(C#N)c2)C2CCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCOCC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)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](C(=O)NC1CCOCC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCCCC2)c(F)c1.
What is the InChIKey of N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-oxo-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]butan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-2-[4-[(2S,3R)-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-[(2S,3R)-4-[4-(2-methoxyethyl)piperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-morpholin-4-yl-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(oxan-4-ylamino)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?
The InChIKey is LQPVDWXPNTVUPJ-PGIJCUNASA-N. The full InChI is InChI=1S/C40H46F3N7O4.C34H50FN7O5.C34H50FN7O4.C32H45FN6O5.C31H43FN6O6S.C31H43FN6O5/c1-3-34(51)47-35(38(53)50-20-18-49(19-21-50)25-31-14-7-8-17-45-31)26(2)29-15-16-33(32(41)23-29)46-37(52)36(28-11-5-4-6-12-28)48-39(54)40(42,43)30-13-9-10-27(22-30)24-44;1-5-29(43)38-30(34(46)41-18-16-40(17-19-41)20-21-47-4)23(3)25-12-13-27(26(35)22-25)37-33(45)31(24-10-8-7-9-11-24)39-32(44)28-14-15-36-42(28)6-2;1-6-29(43)38-30(34(46)41-19-17-40(18-20-41)22(3)4)23(5)25-13-14-27(26(35)21-25)37-33(45)31(24-11-9-8-10-12-24)39-32(44)28-15-16-36-42(28)7-2;1-4-27(40)37-28(31(42)35-23-14-17-44-18-15-23)20(3)22-11-12-25(24(33)19-22)36-32(43)29(21-9-7-6-8-10-21)38-30(41)26-13-16-34-39(26)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;1-4-26(39)35-27(31(42)37-15-17-43-18-16-37)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/h7-10,13-17,22-23,26,28,35-36H,3-6,11-12,18-21,25H2,1-2H3,(H,46,52)(H,47,51)(H,48,54);12-15,22-24,30-31H,5-11,16-21H2,1-4H3,(H,37,45)(H,38,43)(H,39,44);13-16,21-24,30-31H,6-12,17-20H2,1-5H3,(H,37,45)(H,38,43)(H,39,44);11-13,16,19-21,23,28-29H,4-10,14-15,17-18H2,1-3H3,(H,35,42)(H,36,43)(H,37,40)(H,38,41);11-14,19-21,27-28H,4-10,15-18H2,1-3H3,(H,34,41)(H,35,39)(H,36,40);11-14,19-21,27-28H,4-10,15-18H2,1-3H3,(H,34,41)(H,35,39)(H,36,40)/t26-,35+,36-;2*23-,30+,31-;20-,28+,29-;2*20-,27+,28-/m000000/s1.
What are the key properties of N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-oxo-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]butan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-2-[4-[(2S,3R)-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-[(2S,3R)-4-[4-(2-methoxyethyl)piperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-morpholin-4-yl-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(oxan-4-ylamino)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?
N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-oxo-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]butan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-2-[4-[(2S,3R)-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-[(2S,3R)-4-[4-(2-methoxyethyl)piperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-morpholin-4-yl-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(oxan-4-ylamino)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide has a molecular weight of 3899.73 g/mol, XLogP of 21.77, 73 rotatable bonds, 19 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-oxo-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]butan-2-yl]propanamide;N-[(1S)-1-cyclohexyl-2-[4-[(2S,3R)-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-[(2S,3R)-4-[4-(2-methoxyethyl)piperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-morpholin-4-yl-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(oxan-4-ylamino)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide;N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-oxo-3-(propanoylamino)-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 167615288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).