(2S)-2-cycloheptyl-4-[2-(cyclopropylmethyl)pyrazol-3-yl]-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide;(2S)-2-cycloheptyl-4-(3-cyclopropyl-1,2-oxazol-4-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide;(2S)-2-cycloheptyl-4-(4-ethyl-1,2,5-oxadiazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide;(2S)-2-cycloheptyl-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxo-4-(2-propan-2-ylfuran-3-yl)butanamide

C140H197F4N21O19 — CID 159980027

About (2S)-2-cycloheptyl-4-[2-(cyclopropylmethyl)pyrazol-3-yl]-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide;(2S)-2-cycloheptyl-4-(3-cyclopropyl-1,2-oxazol-4-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide;(2S)-2-cycloheptyl-4-(4-ethyl-1,2,5-oxadiazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide;(2S)-2-cycloheptyl-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxo-4-(2-propan-2-ylfuran-3-yl)butanamide

(2S)-2-cycloheptyl-4-[2-(cyclopropylmethyl)pyrazol-3-yl]-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide;(2S)-2-cycloheptyl-4-(3-cyclopropyl-1,2-oxazol-4-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide;(2S)-2-cycloheptyl-4-(4-ethyl-1,2,5-oxadiazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide;(2S)-2-cycloheptyl-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxo-4-(2-propan-2-ylfuran-3-yl)butanamide (PubChem CID 159980027) has the molecular formula C140H197F4N21O19 and a molecular weight of 2554.24 g/mol. Its IUPAC name is (2S)-2-cycloheptyl-4-[2-(cyclopropylmethyl)pyrazol-3-yl]-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide;(2S)-2-cycloheptyl-4-(3-cyclopropyl-1,2-oxazol-4-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide;(2S)-2-cycloheptyl-4-(4-ethyl-1,2,5-oxadiazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide;(2S)-2-cycloheptyl-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxo-4-(2-propan-2-ylfuran-3-yl)butanamide.

Molecular Properties

• Compound Name: (2S)-2-cycloheptyl-4-[2-(cyclopropylmethyl)pyrazol-3-yl]-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide;(2S)-2-cycloheptyl-4-(3-cyclopropyl-1,2-oxazol-4-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide;(2S)-2-cycloheptyl-4-(4-ethyl-1,2,5-oxadiazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide;(2S)-2-cycloheptyl-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxo-4-(2-propan-2-ylfuran-3-yl)butanamide
• PubChem CID: 159980027
• Molecular Formula: C140H197F4N21O19
• Molecular Weight: 2554.24 g/mol
• Exact Mass: 2552.50
• IUPAC Name: (2S)-2-cycloheptyl-4-[2-(cyclopropylmethyl)pyrazol-3-yl]-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide;(2S)-2-cycloheptyl-4-(3-cyclopropyl-1,2-oxazol-4-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide;(2S)-2-cycloheptyl-4-(4-ethyl-1,2,5-oxadiazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide;(2S)-2-cycloheptyl-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxo-4-(2-propan-2-ylfuran-3-yl)butanamide
• SMILES: CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](CC(=O)c2ccnn2CC2CC2)C2CCCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](CC(=O)c2ccoc2C(C)C)C2CCCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](CC(=O)c2conc2C2CC2)C2CCCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](CC(=O)c2nonc2CC)C2CCCCCC2)c(F)c1
• InChI: InChI=1S/C36H51FN6O4.C36H51FN4O5.C35H48FN5O5.C33H47FN6O5/c1-4-33(45)40-34(36(47)42-19-17-41(3)18-20-42)24(2)27-13-14-30(29(37)21-27)39-35(46)28(26-9-7-5-6-8-10-26)22-32(44)31-15-16-38-43(31)23-25-11-12-25;1-6-32(43)39-33(36(45)41-18-16-40(5)17-19-41)24(4)26-13-14-30(29(37)21-26)38-35(44)28(25-11-9-7-8-10-12-25)22-31(42)27-15-20-46-34(27)23(2)3;1-4-31(43)38-32(35(45)41-17-15-40(3)16-18-41)22(2)25-13-14-29(28(36)19-25)37-34(44)26(23-9-7-5-6-8-10-23)20-30(42)27-21-46-39-33(27)24-11-12-24;1-5-26-31(38-45-37-26)28(41)20-24(22-11-9-7-8-10-12-22)32(43)35-27-14-13-23(19-25(27)34)21(3)30(36-29(42)6-2)33(44)40-17-15-39(4)16-18-40/h13-16,21,24-26,28,34H,4-12,17-20,22-23H2,1-3H3,(H,39,46)(H,40,45);13-15,20-21,23-25,28,33H,6-12,16-19,22H2,1-5H3,(H,38,44)(H,39,43);13-14,19,21-24,26,32H,4-12,15-18,20H2,1-3H3,(H,37,44)(H,38,43);13-14,19,21-22,24,30H,5-12,15-18,20H2,1-4H3,(H,35,43)(H,36,42)/t24-,28-,34+;24-,28-,33+;22-,26-,32+;21-,24-,30+/m0000/s1
• InChIKey: OFQGJLXULRXNRV-IBWDURRPSA-N
• XLogP: 20.72
• TPSA: 491.19 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 28
• Rotatable Bonds: 49
• Heavy Atoms: 184
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2554.24
LogP ≤ 5	20.72
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cycloheptyl-4-[2-(cyclopropylmethyl)pyrazol-3-yl]-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide;(2S)-2-cycloheptyl-4-(3-cyclopropyl-1,2-oxazol-4-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide;(2S)-2-cycloheptyl-4-(4-ethyl-1,2,5-oxadiazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide;(2S)-2-cycloheptyl-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxo-4-(2-propan-2-ylfuran-3-yl)butanamide?

The IUPAC name of (2S)-2-cycloheptyl-4-[2-(cyclopropylmethyl)pyrazol-3-yl]-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide;(2S)-2-cycloheptyl-4-(3-cyclopropyl-1,2-oxazol-4-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide;(2S)-2-cycloheptyl-4-(4-ethyl-1,2,5-oxadiazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide;(2S)-2-cycloheptyl-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxo-4-(2-propan-2-ylfuran-3-yl)butanamide (CID 159980027) is (2S)-2-cycloheptyl-4-[2-(cyclopropylmethyl)pyrazol-3-yl]-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide;(2S)-2-cycloheptyl-4-(3-cyclopropyl-1,2-oxazol-4-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide;(2S)-2-cycloheptyl-4-(4-ethyl-1,2,5-oxadiazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide;(2S)-2-cycloheptyl-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxo-4-(2-propan-2-ylfuran-3-yl)butanamide.

What is the SMILES notation for (2S)-2-cycloheptyl-4-[2-(cyclopropylmethyl)pyrazol-3-yl]-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide;(2S)-2-cycloheptyl-4-(3-cyclopropyl-1,2-oxazol-4-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide;(2S)-2-cycloheptyl-4-(4-ethyl-1,2,5-oxadiazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide;(2S)-2-cycloheptyl-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxo-4-(2-propan-2-ylfuran-3-yl)butanamide?

The canonical SMILES for (2S)-2-cycloheptyl-4-[2-(cyclopropylmethyl)pyrazol-3-yl]-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide;(2S)-2-cycloheptyl-4-(3-cyclopropyl-1,2-oxazol-4-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide;(2S)-2-cycloheptyl-4-(4-ethyl-1,2,5-oxadiazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide;(2S)-2-cycloheptyl-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxo-4-(2-propan-2-ylfuran-3-yl)butanamide is CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](CC(=O)c2ccnn2CC2CC2)C2CCCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](CC(=O)c2ccoc2C(C)C)C2CCCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](CC(=O)c2conc2C2CC2)C2CCCCCC2)c(F)c1.CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](CC(=O)c2nonc2CC)C2CCCCCC2)c(F)c1.

What is the InChIKey of (2S)-2-cycloheptyl-4-[2-(cyclopropylmethyl)pyrazol-3-yl]-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide;(2S)-2-cycloheptyl-4-(3-cyclopropyl-1,2-oxazol-4-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide;(2S)-2-cycloheptyl-4-(4-ethyl-1,2,5-oxadiazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide;(2S)-2-cycloheptyl-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxo-4-(2-propan-2-ylfuran-3-yl)butanamide?

The InChIKey is OFQGJLXULRXNRV-IBWDURRPSA-N. The full InChI is InChI=1S/C36H51FN6O4.C36H51FN4O5.C35H48FN5O5.C33H47FN6O5/c1-4-33(45)40-34(36(47)42-19-17-41(3)18-20-42)24(2)27-13-14-30(29(37)21-27)39-35(46)28(26-9-7-5-6-8-10-26)22-32(44)31-15-16-38-43(31)23-25-11-12-25;1-6-32(43)39-33(36(45)41-18-16-40(5)17-19-41)24(4)26-13-14-30(29(37)21-26)38-35(44)28(25-11-9-7-8-10-12-25)22-31(42)27-15-20-46-34(27)23(2)3;1-4-31(43)38-32(35(45)41-17-15-40(3)16-18-41)22(2)25-13-14-29(28(36)19-25)37-34(44)26(23-9-7-5-6-8-10-23)20-30(42)27-21-46-39-33(27)24-11-12-24;1-5-26-31(38-45-37-26)28(41)20-24(22-11-9-7-8-10-12-22)32(43)35-27-14-13-23(19-25(27)34)21(3)30(36-29(42)6-2)33(44)40-17-15-39(4)16-18-40/h13-16,21,24-26,28,34H,4-12,17-20,22-23H2,1-3H3,(H,39,46)(H,40,45);13-15,20-21,23-25,28,33H,6-12,16-19,22H2,1-5H3,(H,38,44)(H,39,43);13-14,19,21-24,26,32H,4-12,15-18,20H2,1-3H3,(H,37,44)(H,38,43);13-14,19,21-22,24,30H,5-12,15-18,20H2,1-4H3,(H,35,43)(H,36,42)/t24-,28-,34+;24-,28-,33+;22-,26-,32+;21-,24-,30+/m0000/s1.

What are the key properties of (2S)-2-cycloheptyl-4-[2-(cyclopropylmethyl)pyrazol-3-yl]-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide;(2S)-2-cycloheptyl-4-(3-cyclopropyl-1,2-oxazol-4-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide;(2S)-2-cycloheptyl-4-(4-ethyl-1,2,5-oxadiazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide;(2S)-2-cycloheptyl-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxo-4-(2-propan-2-ylfuran-3-yl)butanamide?

(2S)-2-cycloheptyl-4-[2-(cyclopropylmethyl)pyrazol-3-yl]-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide;(2S)-2-cycloheptyl-4-(3-cyclopropyl-1,2-oxazol-4-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide;(2S)-2-cycloheptyl-4-(4-ethyl-1,2,5-oxadiazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide;(2S)-2-cycloheptyl-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxo-4-(2-propan-2-ylfuran-3-yl)butanamide has a molecular weight of 2554.24 g/mol, XLogP of 20.72, 49 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-cycloheptyl-4-[2-(cyclopropylmethyl)pyrazol-3-yl]-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide;(2S)-2-cycloheptyl-4-(3-cyclopropyl-1,2-oxazol-4-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide;(2S)-2-cycloheptyl-4-(4-ethyl-1,2,5-oxadiazol-3-yl)-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxobutanamide;(2S)-2-cycloheptyl-N-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]phenyl]-4-oxo-4-(2-propan-2-ylfuran-3-yl)butanamide is sourced from PubChem (CID 159980027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).