2-[(3R,6R)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-N-(3,4-difluorophenyl)-6-pyrrolidin-1-ylhex-2-enamide

C30H33F2N3O — CID 142251249

About 2-[(3R,6R)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-N-(3,4-difluorophenyl)-6-pyrrolidin-1-ylhex-2-enamide

2-[(3R,6R)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-N-(3,4-difluorophenyl)-6-pyrrolidin-1-ylhex-2-enamide (PubChem CID 142251249) has the molecular formula C30H33F2N3O and a molecular weight of 489.61 g/mol. Its IUPAC name is 2-[(3R,6R)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-N-(3,4-difluorophenyl)-6-pyrrolidin-1-ylhex-2-enamide.

Molecular Properties

• Compound Name: 2-[(3R,6R)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-N-(3,4-difluorophenyl)-6-pyrrolidin-1-ylhex-2-enamide
• PubChem CID: 142251249
• Molecular Formula: C30H33F2N3O
• Molecular Weight: 489.61 g/mol
• Exact Mass: 489.26
• IUPAC Name: 2-[(3R,6R)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-N-(3,4-difluorophenyl)-6-pyrrolidin-1-ylhex-2-enamide
• SMILES: N#Cc1cccc([C@@]23CC[C@@H](C(=CCCCN4CCCC4)C(=O)Nc4ccc(F)c(F)c4)CC2C3)c1
• InChI: InChI=1S/C30H33F2N3O/c31-27-10-9-25(18-28(27)32)34-29(36)26(8-1-2-13-35-14-3-4-15-35)22-11-12-30(19-24(30)17-22)23-7-5-6-21(16-23)20-33/h5-10,16,18,22,24H,1-4,11-15,17,19H2,(H,34,36)/t22-,24?,30+/m1/s1
• InChIKey: ZVIYTHYBWBWHPD-CEEDCOSWSA-N
• XLogP: 6.34
• TPSA: 56.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.61
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6R)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-N-(3,4-difluorophenyl)-6-pyrrolidin-1-ylhex-2-enamide?

The IUPAC name of 2-[(3R,6R)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-N-(3,4-difluorophenyl)-6-pyrrolidin-1-ylhex-2-enamide (CID 142251249) is 2-[(3R,6R)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-N-(3,4-difluorophenyl)-6-pyrrolidin-1-ylhex-2-enamide.

What is the SMILES notation for 2-[(3R,6R)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-N-(3,4-difluorophenyl)-6-pyrrolidin-1-ylhex-2-enamide?

The canonical SMILES for 2-[(3R,6R)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-N-(3,4-difluorophenyl)-6-pyrrolidin-1-ylhex-2-enamide is N#Cc1cccc([C@@]23CC[C@@H](C(=CCCCN4CCCC4)C(=O)Nc4ccc(F)c(F)c4)CC2C3)c1.

What is the InChIKey of 2-[(3R,6R)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-N-(3,4-difluorophenyl)-6-pyrrolidin-1-ylhex-2-enamide?

The InChIKey is ZVIYTHYBWBWHPD-CEEDCOSWSA-N. The full InChI is InChI=1S/C30H33F2N3O/c31-27-10-9-25(18-28(27)32)34-29(36)26(8-1-2-13-35-14-3-4-15-35)22-11-12-30(19-24(30)17-22)23-7-5-6-21(16-23)20-33/h5-10,16,18,22,24H,1-4,11-15,17,19H2,(H,34,36)/t22-,24?,30+/m1/s1.

What are the key properties of 2-[(3R,6R)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-N-(3,4-difluorophenyl)-6-pyrrolidin-1-ylhex-2-enamide?

2-[(3R,6R)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-N-(3,4-difluorophenyl)-6-pyrrolidin-1-ylhex-2-enamide has a molecular weight of 489.61 g/mol, XLogP of 6.34, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,6R)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-N-(3,4-difluorophenyl)-6-pyrrolidin-1-ylhex-2-enamide is sourced from PubChem (CID 142251249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).