N-(3-carbamoylphenyl)-2-(4,4-difluoroazepan-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

C22H24F2N4O2 — CID 169264411

About N-(3-carbamoylphenyl)-2-(4,4-difluoroazepan-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

N-(3-carbamoylphenyl)-2-(4,4-difluoroazepan-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide (PubChem CID 169264411) has the molecular formula C22H24F2N4O2 and a molecular weight of 414.46 g/mol. Its IUPAC name is N-(3-carbamoylphenyl)-2-(4,4-difluoroazepan-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-(3-carbamoylphenyl)-2-(4,4-difluoroazepan-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide
• PubChem CID: 169264411
• Molecular Formula: C22H24F2N4O2
• Molecular Weight: 414.46 g/mol
• Exact Mass: 414.19
• IUPAC Name: N-(3-carbamoylphenyl)-2-(4,4-difluoroazepan-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide
• SMILES: NC(=O)c1cccc(NC(=O)c2cc3c(nc2N2CCCC(F)(F)CC2)CCC3)c1
• InChI: InChI=1S/C22H24F2N4O2/c23-22(24)8-3-10-28(11-9-22)20-17(13-14-4-2-7-18(14)27-20)21(30)26-16-6-1-5-15(12-16)19(25)29/h1,5-6,12-13H,2-4,7-11H2,(H2,25,29)(H,26,30)
• InChIKey: PMRLFEGEZFONGG-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 88.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.46
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(3-carbamoylphenyl)-2-(4,4-difluoroazepan-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide?

The IUPAC name of N-(3-carbamoylphenyl)-2-(4,4-difluoroazepan-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide (CID 169264411) is N-(3-carbamoylphenyl)-2-(4,4-difluoroazepan-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide.

What is the SMILES notation for N-(3-carbamoylphenyl)-2-(4,4-difluoroazepan-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide?

The canonical SMILES for N-(3-carbamoylphenyl)-2-(4,4-difluoroazepan-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide is NC(=O)c1cccc(NC(=O)c2cc3c(nc2N2CCCC(F)(F)CC2)CCC3)c1.

What is the InChIKey of N-(3-carbamoylphenyl)-2-(4,4-difluoroazepan-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide?

The InChIKey is PMRLFEGEZFONGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N4O2/c23-22(24)8-3-10-28(11-9-22)20-17(13-14-4-2-7-18(14)27-20)21(30)26-16-6-1-5-15(12-16)19(25)29/h1,5-6,12-13H,2-4,7-11H2,(H2,25,29)(H,26,30).

What are the key properties of N-(3-carbamoylphenyl)-2-(4,4-difluoroazepan-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide?

N-(3-carbamoylphenyl)-2-(4,4-difluoroazepan-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide has a molecular weight of 414.46 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-carbamoylphenyl)-2-(4,4-difluoroazepan-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide is sourced from PubChem (CID 169264411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).