N-[(3S,5S)-1-[(3S,4R)-1-cyclopropyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-3-hydroxy-2,2-dimethyl-N-(4-methylcyclohexyl)propanamide

C36H53F2N5O4 — CID 46219915

About N-[(3S,5S)-1-[(3S,4R)-1-cyclopropyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-3-hydroxy-2,2-dimethyl-N-(4-methylcyclohexyl)propanamide

N-[(3S,5S)-1-[(3S,4R)-1-cyclopropyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-3-hydroxy-2,2-dimethyl-N-(4-methylcyclohexyl)propanamide (PubChem CID 46219915) has the molecular formula C36H53F2N5O4 and a molecular weight of 657.85 g/mol. Its IUPAC name is N-[(3S,5S)-1-[(3S,4R)-1-cyclopropyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-3-hydroxy-2,2-dimethyl-N-(4-methylcyclohexyl)propanamide.

Molecular Properties

• Compound Name: N-[(3S,5S)-1-[(3S,4R)-1-cyclopropyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-3-hydroxy-2,2-dimethyl-N-(4-methylcyclohexyl)propanamide
• PubChem CID: 46219915
• Molecular Formula: C36H53F2N5O4
• Molecular Weight: 657.85 g/mol
• Exact Mass: 657.41
• IUPAC Name: N-[(3S,5S)-1-[(3S,4R)-1-cyclopropyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-3-hydroxy-2,2-dimethyl-N-(4-methylcyclohexyl)propanamide
• SMILES: CC1CCC(N(C(=O)C(C)(C)CO)[C@H]2C[C@@H](C(=O)N3CCN(C)CC3)N(C(=O)[C@@H]3CN(C4CC4)C[C@H]3c3ccc(F)cc3F)C2)CC1
• InChI: InChI=1S/C36H53F2N5O4/c1-23-5-8-26(9-6-23)43(35(47)36(2,3)22-44)27-18-32(34(46)40-15-13-39(4)14-16-40)42(19-27)33(45)30-21-41(25-10-11-25)20-29(30)28-12-7-24(37)17-31(28)38/h7,12,17,23,25-27,29-30,32,44H,5-6,8-11,13-16,18-22H2,1-4H3/t23?,26?,27-,29-,30+,32-/m0/s1
• InChIKey: KCZFKMPZMBAWFC-IFQCAVHRSA-N
• XLogP: 3.31
• TPSA: 87.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	657.85
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(3S,5S)-1-[(3S,4R)-1-cyclopropyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-3-hydroxy-2,2-dimethyl-N-(4-methylcyclohexyl)propanamide?

The IUPAC name of N-[(3S,5S)-1-[(3S,4R)-1-cyclopropyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-3-hydroxy-2,2-dimethyl-N-(4-methylcyclohexyl)propanamide (CID 46219915) is N-[(3S,5S)-1-[(3S,4R)-1-cyclopropyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-3-hydroxy-2,2-dimethyl-N-(4-methylcyclohexyl)propanamide.

What is the SMILES notation for N-[(3S,5S)-1-[(3S,4R)-1-cyclopropyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-3-hydroxy-2,2-dimethyl-N-(4-methylcyclohexyl)propanamide?

The canonical SMILES for N-[(3S,5S)-1-[(3S,4R)-1-cyclopropyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-3-hydroxy-2,2-dimethyl-N-(4-methylcyclohexyl)propanamide is CC1CCC(N(C(=O)C(C)(C)CO)[C@H]2C[C@@H](C(=O)N3CCN(C)CC3)N(C(=O)[C@@H]3CN(C4CC4)C[C@H]3c3ccc(F)cc3F)C2)CC1.

What is the InChIKey of N-[(3S,5S)-1-[(3S,4R)-1-cyclopropyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-3-hydroxy-2,2-dimethyl-N-(4-methylcyclohexyl)propanamide?

The InChIKey is KCZFKMPZMBAWFC-IFQCAVHRSA-N. The full InChI is InChI=1S/C36H53F2N5O4/c1-23-5-8-26(9-6-23)43(35(47)36(2,3)22-44)27-18-32(34(46)40-15-13-39(4)14-16-40)42(19-27)33(45)30-21-41(25-10-11-25)20-29(30)28-12-7-24(37)17-31(28)38/h7,12,17,23,25-27,29-30,32,44H,5-6,8-11,13-16,18-22H2,1-4H3/t23?,26?,27-,29-,30+,32-/m0/s1.

What are the key properties of N-[(3S,5S)-1-[(3S,4R)-1-cyclopropyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-3-hydroxy-2,2-dimethyl-N-(4-methylcyclohexyl)propanamide?

N-[(3S,5S)-1-[(3S,4R)-1-cyclopropyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-3-hydroxy-2,2-dimethyl-N-(4-methylcyclohexyl)propanamide has a molecular weight of 657.85 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,5S)-1-[(3S,4R)-1-cyclopropyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-3-hydroxy-2,2-dimethyl-N-(4-methylcyclohexyl)propanamide is sourced from PubChem (CID 46219915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).