(2S)-2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[4-(1-propan-2-ylpyrazol-4-yl)phenyl]propanamide

C28H29F2N5O — CID 153315567

About (2S)-2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[4-(1-propan-2-ylpyrazol-4-yl)phenyl]propanamide

(2S)-2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[4-(1-propan-2-ylpyrazol-4-yl)phenyl]propanamide (PubChem CID 153315567) has the molecular formula C28H29F2N5O and a molecular weight of 489.57 g/mol. Its IUPAC name is (2S)-2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[4-(1-propan-2-ylpyrazol-4-yl)phenyl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[4-(1-propan-2-ylpyrazol-4-yl)phenyl]propanamide
• PubChem CID: 153315567
• Molecular Formula: C28H29F2N5O
• Molecular Weight: 489.57 g/mol
• Exact Mass: 489.23
• IUPAC Name: (2S)-2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[4-(1-propan-2-ylpyrazol-4-yl)phenyl]propanamide
• SMILES: CC(C)n1cc(-c2ccc(NC(=O)[C@@H](C)C3[C@H]4CC(n5cnc6cc(F)c(F)cc65)C[C@@H]34)cc2)cn1
• InChI: InChI=1S/C28H29F2N5O/c1-15(2)35-13-18(12-32-35)17-4-6-19(7-5-17)33-28(36)16(3)27-21-8-20(9-22(21)27)34-14-31-25-10-23(29)24(30)11-26(25)34/h4-7,10-16,20-22,27H,8-9H2,1-3H3,(H,33,36)/t16-,20?,21-,22+,27?/m0/s1
• InChIKey: UEDBIAKLZANHLC-YYLIOZJBSA-N
• XLogP: 6.23
• TPSA: 64.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.57
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[4-(1-propan-2-ylpyrazol-4-yl)phenyl]propanamide?

The IUPAC name of (2S)-2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[4-(1-propan-2-ylpyrazol-4-yl)phenyl]propanamide (CID 153315567) is (2S)-2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[4-(1-propan-2-ylpyrazol-4-yl)phenyl]propanamide.

What is the SMILES notation for (2S)-2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[4-(1-propan-2-ylpyrazol-4-yl)phenyl]propanamide?

The canonical SMILES for (2S)-2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[4-(1-propan-2-ylpyrazol-4-yl)phenyl]propanamide is CC(C)n1cc(-c2ccc(NC(=O)[C@@H](C)C3[C@H]4CC(n5cnc6cc(F)c(F)cc65)C[C@@H]34)cc2)cn1.

What is the InChIKey of (2S)-2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[4-(1-propan-2-ylpyrazol-4-yl)phenyl]propanamide?

The InChIKey is UEDBIAKLZANHLC-YYLIOZJBSA-N. The full InChI is InChI=1S/C28H29F2N5O/c1-15(2)35-13-18(12-32-35)17-4-6-19(7-5-17)33-28(36)16(3)27-21-8-20(9-22(21)27)34-14-31-25-10-23(29)24(30)11-26(25)34/h4-7,10-16,20-22,27H,8-9H2,1-3H3,(H,33,36)/t16-,20?,21-,22+,27?/m0/s1.

What are the key properties of (2S)-2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[4-(1-propan-2-ylpyrazol-4-yl)phenyl]propanamide?

(2S)-2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[4-(1-propan-2-ylpyrazol-4-yl)phenyl]propanamide has a molecular weight of 489.57 g/mol, XLogP of 6.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[4-(1-propan-2-ylpyrazol-4-yl)phenyl]propanamide is sourced from PubChem (CID 153315567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).