5-[3-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-[(E)-prop-1-enyl]furo[2,3-b]pyridine-3-carboxamide

C31H27FN2O3 — CID 160738617

About 5-[3-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-[(E)-prop-1-enyl]furo[2,3-b]pyridine-3-carboxamide

5-[3-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-[(E)-prop-1-enyl]furo[2,3-b]pyridine-3-carboxamide (PubChem CID 160738617) has the molecular formula C31H27FN2O3 and a molecular weight of 494.57 g/mol. Its IUPAC name is 5-[3-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-[(E)-prop-1-enyl]furo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[3-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-[(E)-prop-1-enyl]furo[2,3-b]pyridine-3-carboxamide
• PubChem CID: 160738617
• Molecular Formula: C31H27FN2O3
• Molecular Weight: 494.57 g/mol
• Exact Mass: 494.20
• IUPAC Name: 5-[3-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-[(E)-prop-1-enyl]furo[2,3-b]pyridine-3-carboxamide
• SMILES: C/C=C/c1nc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1cccc(C(=O)CC23CC(C2)C3)c1
• InChI: InChI=1S/C31H27FN2O3/c1-3-5-25-23(20-6-4-7-21(12-20)26(35)17-31-14-18(15-31)16-31)13-24-27(29(36)33-2)28(37-30(24)34-25)19-8-10-22(32)11-9-19/h3-13,18H,14-17H2,1-2H3,(H,33,36)/b5-3+
• InChIKey: PBXBFDSGTMCJLZ-HWKANZROSA-N
• XLogP: 7.07
• TPSA: 72.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.57
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-[(E)-prop-1-enyl]furo[2,3-b]pyridine-3-carboxamide?

The IUPAC name of 5-[3-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-[(E)-prop-1-enyl]furo[2,3-b]pyridine-3-carboxamide (CID 160738617) is 5-[3-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-[(E)-prop-1-enyl]furo[2,3-b]pyridine-3-carboxamide.

What is the SMILES notation for 5-[3-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-[(E)-prop-1-enyl]furo[2,3-b]pyridine-3-carboxamide?

The canonical SMILES for 5-[3-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-[(E)-prop-1-enyl]furo[2,3-b]pyridine-3-carboxamide is C/C=C/c1nc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1cccc(C(=O)CC23CC(C2)C3)c1.

What is the InChIKey of 5-[3-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-[(E)-prop-1-enyl]furo[2,3-b]pyridine-3-carboxamide?

The InChIKey is PBXBFDSGTMCJLZ-HWKANZROSA-N. The full InChI is InChI=1S/C31H27FN2O3/c1-3-5-25-23(20-6-4-7-21(12-20)26(35)17-31-14-18(15-31)16-31)13-24-27(29(36)33-2)28(37-30(24)34-25)19-8-10-22(32)11-9-19/h3-13,18H,14-17H2,1-2H3,(H,33,36)/b5-3+.

What are the key properties of 5-[3-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-[(E)-prop-1-enyl]furo[2,3-b]pyridine-3-carboxamide?

5-[3-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-[(E)-prop-1-enyl]furo[2,3-b]pyridine-3-carboxamide has a molecular weight of 494.57 g/mol, XLogP of 7.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-[(E)-prop-1-enyl]furo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 160738617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).