(2S)-5-(3-cyanophenyl)-2-cyclopentyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide;5-(3-cyanophenyl)-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxo-2-[(1R)-1-phenylethyl]pentanamide;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-oxo-2-[(1R)-1-phenylethyl]butanamide;N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxo-2-[(1R)-1-phenylethyl]-4-(2-propan-2-ylpyrazol-3-yl)butanamide

C144H176F8N22O16 — CID 158208899

IUPAC(2S)-5-(3-cyanophenyl)-2-cyclopentyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide;5-(3-cyanophenyl)-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxo-2-[(1R)-1-phenylethyl]pentanamide;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-oxo-2-[(1R)-1-phenylethyl]butanamide;N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxo-2-[(1R)-1-phenylethyl]-4-(2-propan-2-ylpyrazol-3-yl)butanamide
SMILESCCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)C(CC(=O)C(F)(F)c2cccc(C#N)c2)[C@@H](C)c2ccccc2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)C(CC(=O)c2ccnn2C(C)C)[C@@H](C)c2ccccc2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)C(CC(=O)c2ccnn2CC)[C@@H](C)c2ccccc2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](CC(=O)C(F)(F)c2cccc(C#N)c2)C2CCCC2)c(F)c1
InChIInChI=1S/C38H42F3N5O4.C36H47FN6O4.C35H42F3N5O4.C35H45FN6O4/c1-5-34(48)44-35(37(50)46-18-16-45(4)17-19-46)25(3)28-14-15-32(31(39)21-28)43-36(49)30(24(2)27-11-7-6-8-12-27)22-33(47)38(40,41)29-13-9-10-26(20-29)23-42;1-7-33(45)40-34(36(47)42-19-17-41(6)18-20-42)25(5)27-13-14-30(29(37)21-27)39-35(46)28(24(4)26-11-9-8-10-12-26)22-32(44)31-15-16-38-43(31)23(2)3;1-4-31(45)41-32(34(47)43-16-14-42(3)15-17-43)22(2)25-12-13-29(28(36)19-25)40-33(46)27(24-9-5-6-10-24)20-30(44)35(37,38)26-11-7-8-23(18-26)21-39;1-6-32(44)39-33(35(46)41-19-17-40(5)18-20-41)24(4)26-13-14-29(28(36)21-26)38-34(45)27(23(3)25-11-9-8-10-12-25)22-31(43)30-15-16-37-42(30)7-2/h6-15,20-21,24-25,30,35H,5,16-19,22H2,1-4H3,(H,43,49)(H,44,48);8-16,21,23-25,28,34H,7,17-20,22H2,1-6H3,(H,39,46)(H,40,45);7-8,11-13,18-19,22,24,27,32H,4-6,9-10,14-17,20H2,1-3H3,(H,40,46)(H,41,45);8-16,21,23-24,27,33H,6-7,17-20,22H2,1-5H3,(H,38,45)(H,39,44)/t24-,25-,30?,35+;24-,25-,28?,34+;22-,27-,32+;23-,24-,27?,33+/m0000/s1
InChIKeyGBVDPPQPJBRICM-AVANMENZSA-N
MW2623.11 g/mol
LogP20.00
Rot. Bonds51

About (2S)-5-(3-cyanophenyl)-2-cyclopentyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide;5-(3-cyanophenyl)-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxo-2-[(1R)-1-phenylethyl]pentanamide;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-oxo-2-[(1R)-1-phenylethyl]butanamide;N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxo-2-[(1R)-1-phenylethyl]-4-(2-propan-2-ylpyrazol-3-yl)butanamide

(2S)-5-(3-cyanophenyl)-2-cyclopentyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide;5-(3-cyanophenyl)-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxo-2-[(1R)-1-phenylethyl]pentanamide;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-oxo-2-[(1R)-1-phenylethyl]butanamide;N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxo-2-[(1R)-1-phenylethyl]-4-(2-propan-2-ylpyrazol-3-yl)butanamide (PubChem CID 158208899) has the molecular formula C144H176F8N22O16 and a molecular weight of 2623.11 g/mol. Its IUPAC name is (2S)-5-(3-cyanophenyl)-2-cyclopentyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide;5-(3-cyanophenyl)-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxo-2-[(1R)-1-phenylethyl]pentanamide;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-oxo-2-[(1R)-1-phenylethyl]butanamide;N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxo-2-[(1R)-1-phenylethyl]-4-(2-propan-2-ylpyrazol-3-yl)butanamide.

Molecular Properties

Compound Name(2S)-5-(3-cyanophenyl)-2-cyclopentyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide;5-(3-cyanophenyl)-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxo-2-[(1R)-1-phenylethyl]pentanamide;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-oxo-2-[(1R)-1-phenylethyl]butanamide;N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxo-2-[(1R)-1-phenylethyl]-4-(2-propan-2-ylpyrazol-3-yl)butanamide
PubChem CID158208899
Molecular FormulaC144H176F8N22O16
Molecular Weight2623.11 g/mol
Exact Mass2621.35
IUPAC Name(2S)-5-(3-cyanophenyl)-2-cyclopentyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide;5-(3-cyanophenyl)-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxo-2-[(1R)-1-phenylethyl]pentanamide;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-oxo-2-[(1R)-1-phenylethyl]butanamide;N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxo-2-[(1R)-1-phenylethyl]-4-(2-propan-2-ylpyrazol-3-yl)butanamide
SMILESCCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)C(CC(=O)C(F)(F)c2cccc(C#N)c2)[C@@H](C)c2ccccc2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)C(CC(=O)c2ccnn2C(C)C)[C@@H](C)c2ccccc2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)C(CC(=O)c2ccnn2CC)[C@@H](C)c2ccccc2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](CC(=O)C(F)(F)c2cccc(C#N)c2)C2CCCC2)c(F)c1
InChIInChI=1S/C38H42F3N5O4.C36H47FN6O4.C35H42F3N5O4.C35H45FN6O4/c1-5-34(48)44-35(37(50)46-18-16-45(4)17-19-46)25(3)28-14-15-32(31(39)21-28)43-36(49)30(24(2)27-11-7-6-8-12-27)22-33(47)38(40,41)29-13-9-10-26(20-29)23-42;1-7-33(45)40-34(36(47)42-19-17-41(6)18-20-42)25(5)27-13-14-30(29(37)21-27)39-35(46)28(24(4)26-11-9-8-10-12-26)22-32(44)31-15-16-38-43(31)23(2)3;1-4-31(45)41-32(34(47)43-16-14-42(3)15-17-43)22(2)25-12-13-29(28(36)19-25)40-33(46)27(24-9-5-6-10-24)20-30(44)35(37,38)26-11-7-8-23(18-26)21-39;1-6-32(44)39-33(35(46)41-19-17-40(5)18-20-41)24(4)26-13-14-29(28(36)21-26)38-34(45)27(23(3)25-11-9-8-10-12-25)22-31(43)30-15-16-37-42(30)7-2/h6-15,20-21,24-25,30,35H,5,16-19,22H2,1-4H3,(H,43,49)(H,44,48);8-16,21,23-25,28,34H,7,17-20,22H2,1-6H3,(H,39,46)(H,40,45);7-8,11-13,18-19,22,24,27,32H,4-6,9-10,14-17,20H2,1-3H3,(H,40,46)(H,41,45);8-16,21,23-24,27,33H,6-7,17-20,22H2,1-5H3,(H,38,45)(H,39,44)/t24-,25-,30?,35+;24-,25-,28?,34+;22-,27-,32+;23-,24-,27?,33+/m0000/s1
InChIKeyGBVDPPQPJBRICM-AVANMENZSA-N
XLogP20.00
TPSA478.50 Ų
H-Bond Donors8
H-Bond Acceptors26
Rotatable Bonds51
Heavy Atoms190
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002623.11
LogP ≤ 520.00
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1026

Analyze (2S)-5-(3-cyanophenyl)-2-cyclopentyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide;5-(3-cyanophenyl)-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxo-2-[(1R)-1-phenylethyl]pentanamide;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-oxo-2-[(1R)-1-phenylethyl]butanamide;N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxo-2-[(1R)-1-phenylethyl]-4-(2-propan-2-ylpyrazol-3-yl)butanamide with MolForge

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Launch Full Analysis

Related Compounds

N-[(2R,3S)-3-[4-[[(2S)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide
CID 154618421
N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-2-[[2-(1-methylpiperidin-4-yl)pyrazole-3-carbonyl]amino]-3-oxopropyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
CID 154618486
N-[(2R)-2-cyclohexyl-1-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-2-[[2-(1-methylpiperidin-4-yl)pyrazole-3-carbonyl]amino]-3-oxopropyl]anilino]-1-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide
CID 154677364
N-[(2R,3S)-3-[4-[[(2R)-2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylpropanoyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide
CID 154677550
N-[1-cyclohexyl-2-[2-fluoro-4-[3-(4-methylpiperazin-1-yl)-2-[[2-(1-methylpiperidin-4-yl)pyrazole-3-carbonyl]amino]-3-oxopropyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
CID 155024588
N-[3-[4-[[2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]-2-cycloheptylacetyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide
CID 155024683
N-[(2R,3S)-3-[4-[[2-[2-[[2-(3-cyanophenyl)-2,2-difluoroacetyl]amino]cycloheptyl]acetyl]amino]-3-fluorophenyl]-1-morpholin-4-yl-1-oxobutan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide
CID 155024687
N-[(1S)-2-[4-[(2S,3R)-3-[(3-cyano-1H-pyrazole-5-carbonyl)amino]-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
CID 156189176
2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-3-[[2-(1-methylpiperidin-4-yl)pyrazole-3-carbonyl]amino]-4-oxobutan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide
CID 156229763
N-[(2R,3S)-3-[4-[[2-(2-ethylpyrazole-3-carbonyl)imino-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-2-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide
CID 156707731
(2S)-N-[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-2-(4,4-difluorocyclohexyl)-4-oxo-4-(2-propan-2-ylpyrazol-3-yl)butanamide
CID 157439995
2-cyclobutyl-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
CID 157695692

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(3-cyanophenyl)-2-cyclopentyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide;5-(3-cyanophenyl)-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxo-2-[(1R)-1-phenylethyl]pentanamide;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-oxo-2-[(1R)-1-phenylethyl]butanamide;N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxo-2-[(1R)-1-phenylethyl]-4-(2-propan-2-ylpyrazol-3-yl)butanamide?
The IUPAC name of (2S)-5-(3-cyanophenyl)-2-cyclopentyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide;5-(3-cyanophenyl)-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxo-2-[(1R)-1-phenylethyl]pentanamide;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-oxo-2-[(1R)-1-phenylethyl]butanamide;N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxo-2-[(1R)-1-phenylethyl]-4-(2-propan-2-ylpyrazol-3-yl)butanamide (CID 158208899) is (2S)-5-(3-cyanophenyl)-2-cyclopentyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide;5-(3-cyanophenyl)-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxo-2-[(1R)-1-phenylethyl]pentanamide;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-oxo-2-[(1R)-1-phenylethyl]butanamide;N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxo-2-[(1R)-1-phenylethyl]-4-(2-propan-2-ylpyrazol-3-yl)butanamide.
What is the SMILES notation for (2S)-5-(3-cyanophenyl)-2-cyclopentyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide;5-(3-cyanophenyl)-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxo-2-[(1R)-1-phenylethyl]pentanamide;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-oxo-2-[(1R)-1-phenylethyl]butanamide;N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxo-2-[(1R)-1-phenylethyl]-4-(2-propan-2-ylpyrazol-3-yl)butanamide?
The canonical SMILES for (2S)-5-(3-cyanophenyl)-2-cyclopentyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide;5-(3-cyanophenyl)-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxo-2-[(1R)-1-phenylethyl]pentanamide;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-oxo-2-[(1R)-1-phenylethyl]butanamide;N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxo-2-[(1R)-1-phenylethyl]-4-(2-propan-2-ylpyrazol-3-yl)butanamide is CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)C(CC(=O)C(F)(F)c2cccc(C#N)c2)[C@@H](C)c2ccccc2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)C(CC(=O)c2ccnn2C(C)C)[C@@H](C)c2ccccc2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)C(CC(=O)c2ccnn2CC)[C@@H](C)c2ccccc2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](CC(=O)C(F)(F)c2cccc(C#N)c2)C2CCCC2)c(F)c1.
What is the InChIKey of (2S)-5-(3-cyanophenyl)-2-cyclopentyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide;5-(3-cyanophenyl)-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxo-2-[(1R)-1-phenylethyl]pentanamide;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-oxo-2-[(1R)-1-phenylethyl]butanamide;N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxo-2-[(1R)-1-phenylethyl]-4-(2-propan-2-ylpyrazol-3-yl)butanamide?
The InChIKey is GBVDPPQPJBRICM-AVANMENZSA-N. The full InChI is InChI=1S/C38H42F3N5O4.C36H47FN6O4.C35H42F3N5O4.C35H45FN6O4/c1-5-34(48)44-35(37(50)46-18-16-45(4)17-19-46)25(3)28-14-15-32(31(39)21-28)43-36(49)30(24(2)27-11-7-6-8-12-27)22-33(47)38(40,41)29-13-9-10-26(20-29)23-42;1-7-33(45)40-34(36(47)42-19-17-41(6)18-20-42)25(5)27-13-14-30(29(37)21-27)39-35(46)28(24(4)26-11-9-8-10-12-26)22-32(44)31-15-16-38-43(31)23(2)3;1-4-31(45)41-32(34(47)43-16-14-42(3)15-17-43)22(2)25-12-13-29(28(36)19-25)40-33(46)27(24-9-5-6-10-24)20-30(44)35(37,38)26-11-7-8-23(18-26)21-39;1-6-32(44)39-33(35(46)41-19-17-40(5)18-20-41)24(4)26-13-14-29(28(36)21-26)38-34(45)27(23(3)25-11-9-8-10-12-25)22-31(43)30-15-16-37-42(30)7-2/h6-15,20-21,24-25,30,35H,5,16-19,22H2,1-4H3,(H,43,49)(H,44,48);8-16,21,23-25,28,34H,7,17-20,22H2,1-6H3,(H,39,46)(H,40,45);7-8,11-13,18-19,22,24,27,32H,4-6,9-10,14-17,20H2,1-3H3,(H,40,46)(H,41,45);8-16,21,23-24,27,33H,6-7,17-20,22H2,1-5H3,(H,38,45)(H,39,44)/t24-,25-,30?,35+;24-,25-,28?,34+;22-,27-,32+;23-,24-,27?,33+/m0000/s1.
What are the key properties of (2S)-5-(3-cyanophenyl)-2-cyclopentyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide;5-(3-cyanophenyl)-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxo-2-[(1R)-1-phenylethyl]pentanamide;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-oxo-2-[(1R)-1-phenylethyl]butanamide;N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxo-2-[(1R)-1-phenylethyl]-4-(2-propan-2-ylpyrazol-3-yl)butanamide?
(2S)-5-(3-cyanophenyl)-2-cyclopentyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide;5-(3-cyanophenyl)-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxo-2-[(1R)-1-phenylethyl]pentanamide;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-oxo-2-[(1R)-1-phenylethyl]butanamide;N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxo-2-[(1R)-1-phenylethyl]-4-(2-propan-2-ylpyrazol-3-yl)butanamide has a molecular weight of 2623.11 g/mol, XLogP of 20.00, 51 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(3-cyanophenyl)-2-cyclopentyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide;5-(3-cyanophenyl)-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxo-2-[(1R)-1-phenylethyl]pentanamide;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-oxo-2-[(1R)-1-phenylethyl]butanamide;N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxo-2-[(1R)-1-phenylethyl]-4-(2-propan-2-ylpyrazol-3-yl)butanamide is sourced from PubChem (CID 158208899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).