N-[1-[3-(3-bromophenyl)-3-carbamoylcyclobutyl]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-2-yl]-4-fluorobenzamide

C31H32BrFN6O3 — CID 56655157

About N-[1-[3-(3-bromophenyl)-3-carbamoylcyclobutyl]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-2-yl]-4-fluorobenzamide

N-[1-[3-(3-bromophenyl)-3-carbamoylcyclobutyl]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-2-yl]-4-fluorobenzamide (PubChem CID 56655157) has the molecular formula C31H32BrFN6O3 and a molecular weight of 635.54 g/mol. Its IUPAC name is N-[1-[3-(3-bromophenyl)-3-carbamoylcyclobutyl]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-2-yl]-4-fluorobenzamide.

Molecular Properties

• Compound Name: N-[1-[3-(3-bromophenyl)-3-carbamoylcyclobutyl]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-2-yl]-4-fluorobenzamide
• PubChem CID: 56655157
• Molecular Formula: C31H32BrFN6O3
• Molecular Weight: 635.54 g/mol
• Exact Mass: 634.17
• IUPAC Name: N-[1-[3-(3-bromophenyl)-3-carbamoylcyclobutyl]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-2-yl]-4-fluorobenzamide
• SMILES: NC(=O)C1(c2cccc(Br)c2)CC(n2c(NC(=O)c3ccc(F)cc3)nc3cnc(OCCN4CCCCC4)cc32)C1
• InChI: InChI=1S/C31H32BrFN6O3/c32-22-6-4-5-21(15-22)31(29(34)41)17-24(18-31)39-26-16-27(42-14-13-38-11-2-1-3-12-38)35-19-25(26)36-30(39)37-28(40)20-7-9-23(33)10-8-20/h4-10,15-16,19,24H,1-3,11-14,17-18H2,(H2,34,41)(H,36,37,40)
• InChIKey: VYLZNUURJPODET-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 115.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.54
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(3-bromophenyl)-3-carbamoylcyclobutyl]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-2-yl]-4-fluorobenzamide?

The IUPAC name of N-[1-[3-(3-bromophenyl)-3-carbamoylcyclobutyl]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-2-yl]-4-fluorobenzamide (CID 56655157) is N-[1-[3-(3-bromophenyl)-3-carbamoylcyclobutyl]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-2-yl]-4-fluorobenzamide.

What is the SMILES notation for N-[1-[3-(3-bromophenyl)-3-carbamoylcyclobutyl]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-2-yl]-4-fluorobenzamide?

The canonical SMILES for N-[1-[3-(3-bromophenyl)-3-carbamoylcyclobutyl]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-2-yl]-4-fluorobenzamide is NC(=O)C1(c2cccc(Br)c2)CC(n2c(NC(=O)c3ccc(F)cc3)nc3cnc(OCCN4CCCCC4)cc32)C1.

What is the InChIKey of N-[1-[3-(3-bromophenyl)-3-carbamoylcyclobutyl]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-2-yl]-4-fluorobenzamide?

The InChIKey is VYLZNUURJPODET-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32BrFN6O3/c32-22-6-4-5-21(15-22)31(29(34)41)17-24(18-31)39-26-16-27(42-14-13-38-11-2-1-3-12-38)35-19-25(26)36-30(39)37-28(40)20-7-9-23(33)10-8-20/h4-10,15-16,19,24H,1-3,11-14,17-18H2,(H2,34,41)(H,36,37,40).

What are the key properties of N-[1-[3-(3-bromophenyl)-3-carbamoylcyclobutyl]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-2-yl]-4-fluorobenzamide?

N-[1-[3-(3-bromophenyl)-3-carbamoylcyclobutyl]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-2-yl]-4-fluorobenzamide has a molecular weight of 635.54 g/mol, XLogP of 5.21, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-(3-bromophenyl)-3-carbamoylcyclobutyl]-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-2-yl]-4-fluorobenzamide is sourced from PubChem (CID 56655157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).