(2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide;(2S)-2-cyclohexyl-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;N-[(1S)-1-(4,4-difluorocyclohexyl)-3-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-oxopropyl]-2-ethylpyrazole-3-carboxamide;2-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]pyrazole-3-carboxamide

C136H185F8N23O16 — CID 159363331

About (2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide;(2S)-2-cyclohexyl-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;N-[(1S)-1-(4,4-difluorocyclohexyl)-3-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-oxopropyl]-2-ethylpyrazole-3-carboxamide;2-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]pyrazole-3-carboxamide

(2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide;(2S)-2-cyclohexyl-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;N-[(1S)-1-(4,4-difluorocyclohexyl)-3-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-oxopropyl]-2-ethylpyrazole-3-carboxamide;2-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]pyrazole-3-carboxamide (PubChem CID 159363331) has the molecular formula C136H185F8N23O16 and a molecular weight of 2550.10 g/mol. Its IUPAC name is (2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide;(2S)-2-cyclohexyl-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;N-[(1S)-1-(4,4-difluorocyclohexyl)-3-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-oxopropyl]-2-ethylpyrazole-3-carboxamide;2-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: (2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide;(2S)-2-cyclohexyl-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;N-[(1S)-1-(4,4-difluorocyclohexyl)-3-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-oxopropyl]-2-ethylpyrazole-3-carboxamide;2-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]pyrazole-3-carboxamide
• PubChem CID: 159363331
• Molecular Formula: C136H185F8N23O16
• Molecular Weight: 2550.10 g/mol
• Exact Mass: 2548.42
• IUPAC Name: (2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide;(2S)-2-cyclohexyl-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;N-[(1S)-1-(4,4-difluorocyclohexyl)-3-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-oxopropyl]-2-ethylpyrazole-3-carboxamide;2-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]pyrazole-3-carboxamide
• SMILES: CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(CC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCC(C)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(CC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCC(F)(F)CC2)c(F)c1.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)C2CCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](CC(=O)c2ccnn2CC)C2CCCCC2)c(F)c1
• InChI: InChI=1S/C36H44F3N5O4.C34H49FN6O4.C33H45F3N6O4.C33H47FN6O4/c1-4-32(46)42-33(35(48)44-17-15-43(3)16-18-44)23(2)26-13-14-30(29(37)20-26)41-34(47)28(25-10-6-5-7-11-25)21-31(45)36(38,39)27-12-8-9-24(19-27)22-40;1-6-30(43)37-31(34(45)40-18-16-39(5)17-19-40)23(4)25-12-13-26(27(35)20-25)21-29(42)32(24-10-8-22(3)9-11-24)38-33(44)28-14-15-36-41(28)7-2;1-5-28(44)38-29(32(46)41-17-15-40(4)16-18-41)21(3)23-7-8-24(25(34)19-23)20-27(43)30(22-9-12-33(35,36)13-10-22)39-31(45)26-11-14-37-42(26)6-2;1-5-30(42)37-31(33(44)39-18-16-38(4)17-19-39)22(3)24-12-13-27(26(34)20-24)36-32(43)25(23-10-8-7-9-11-23)21-29(41)28-14-15-35-40(28)6-2/h8-9,12-14,19-20,23,25,28,33H,4-7,10-11,15-18,21H2,1-3H3,(H,41,47)(H,42,46);12-15,20,22-24,31-32H,6-11,16-19,21H2,1-5H3,(H,37,43)(H,38,44);7-8,11,14,19,21-22,29-30H,5-6,9-10,12-13,15-18,20H2,1-4H3,(H,38,44)(H,39,45);12-15,20,22-23,25,31H,5-11,16-19,21H2,1-4H3,(H,36,43)(H,37,42)/t23-,28?,33+;22?,23-,24?,31+,32-;21-,29+,30-;22-,25-,31+/m0000/s1
• InChIKey: LIURFEJNYPEHSX-LQCWWZEWSA-N
• XLogP: 16.68
• TPSA: 472.53 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 27
• Rotatable Bonds: 48
• Heavy Atoms: 183
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2550.10
LogP ≤ 5	16.68
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide;(2S)-2-cyclohexyl-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;N-[(1S)-1-(4,4-difluorocyclohexyl)-3-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-oxopropyl]-2-ethylpyrazole-3-carboxamide;2-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]pyrazole-3-carboxamide?

The IUPAC name of (2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide;(2S)-2-cyclohexyl-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;N-[(1S)-1-(4,4-difluorocyclohexyl)-3-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-oxopropyl]-2-ethylpyrazole-3-carboxamide;2-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]pyrazole-3-carboxamide (CID 159363331) is (2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide;(2S)-2-cyclohexyl-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;N-[(1S)-1-(4,4-difluorocyclohexyl)-3-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-oxopropyl]-2-ethylpyrazole-3-carboxamide;2-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]pyrazole-3-carboxamide.

What is the SMILES notation for (2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide;(2S)-2-cyclohexyl-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;N-[(1S)-1-(4,4-difluorocyclohexyl)-3-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-oxopropyl]-2-ethylpyrazole-3-carboxamide;2-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]pyrazole-3-carboxamide?

The canonical SMILES for (2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide;(2S)-2-cyclohexyl-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;N-[(1S)-1-(4,4-difluorocyclohexyl)-3-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-oxopropyl]-2-ethylpyrazole-3-carboxamide;2-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]pyrazole-3-carboxamide is CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(CC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCC(C)CC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(CC(=O)[C@@H](NC(=O)c2ccnn2CC)C2CCC(F)(F)CC2)c(F)c1.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)C2CCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](CC(=O)c2ccnn2CC)C2CCCCC2)c(F)c1.

What is the InChIKey of (2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide;(2S)-2-cyclohexyl-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;N-[(1S)-1-(4,4-difluorocyclohexyl)-3-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-oxopropyl]-2-ethylpyrazole-3-carboxamide;2-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]pyrazole-3-carboxamide?

The InChIKey is LIURFEJNYPEHSX-LQCWWZEWSA-N. The full InChI is InChI=1S/C36H44F3N5O4.C34H49FN6O4.C33H45F3N6O4.C33H47FN6O4/c1-4-32(46)42-33(35(48)44-17-15-43(3)16-18-44)23(2)26-13-14-30(29(37)20-26)41-34(47)28(25-10-6-5-7-11-25)21-31(45)36(38,39)27-12-8-9-24(19-27)22-40;1-6-30(43)37-31(34(45)40-18-16-39(5)17-19-40)23(4)25-12-13-26(27(35)20-25)21-29(42)32(24-10-8-22(3)9-11-24)38-33(44)28-14-15-36-41(28)7-2;1-5-28(44)38-29(32(46)41-17-15-40(4)16-18-41)21(3)23-7-8-24(25(34)19-23)20-27(43)30(22-9-12-33(35,36)13-10-22)39-31(45)26-11-14-37-42(26)6-2;1-5-30(42)37-31(33(44)39-18-16-38(4)17-19-39)22(3)24-12-13-27(26(34)20-24)36-32(43)25(23-10-8-7-9-11-23)21-29(41)28-14-15-35-40(28)6-2/h8-9,12-14,19-20,23,25,28,33H,4-7,10-11,15-18,21H2,1-3H3,(H,41,47)(H,42,46);12-15,20,22-24,31-32H,6-11,16-19,21H2,1-5H3,(H,37,43)(H,38,44);7-8,11,14,19,21-22,29-30H,5-6,9-10,12-13,15-18,20H2,1-4H3,(H,38,44)(H,39,45);12-15,20,22-23,25,31H,5-11,16-19,21H2,1-4H3,(H,36,43)(H,37,42)/t23-,28?,33+;22?,23-,24?,31+,32-;21-,29+,30-;22-,25-,31+/m0000/s1.

What are the key properties of (2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide;(2S)-2-cyclohexyl-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;N-[(1S)-1-(4,4-difluorocyclohexyl)-3-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-oxopropyl]-2-ethylpyrazole-3-carboxamide;2-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]pyrazole-3-carboxamide?

(2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide;(2S)-2-cyclohexyl-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;N-[(1S)-1-(4,4-difluorocyclohexyl)-3-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-oxopropyl]-2-ethylpyrazole-3-carboxamide;2-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]pyrazole-3-carboxamide has a molecular weight of 2550.10 g/mol, XLogP of 16.68, 48 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-(3-cyanophenyl)-2-cyclohexyl-5,5-difluoro-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxopentanamide;(2S)-2-cyclohexyl-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;N-[(1S)-1-(4,4-difluorocyclohexyl)-3-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-2-oxopropyl]-2-ethylpyrazole-3-carboxamide;2-ethyl-N-[(1S)-3-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-1-(4-methylcyclohexyl)-2-oxopropyl]pyrazole-3-carboxamide is sourced from PubChem (CID 159363331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).