N-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-[(4-phenylmethoxyphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]propanamide

C31H29FN4O2 — CID 122445615

About N-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-[(4-phenylmethoxyphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]propanamide

N-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-[(4-phenylmethoxyphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]propanamide (PubChem CID 122445615) has the molecular formula C31H29FN4O2 and a molecular weight of 508.60 g/mol. Its IUPAC name is N-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-[(4-phenylmethoxyphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]propanamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-[(4-phenylmethoxyphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]propanamide
• PubChem CID: 122445615
• Molecular Formula: C31H29FN4O2
• Molecular Weight: 508.60 g/mol
• Exact Mass: 508.23
• IUPAC Name: N-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-[(4-phenylmethoxyphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]propanamide
• SMILES: C[C@H](NC(=O)CCc1nc2cccnc2n1Cc1ccc(OCc2ccccc2)cc1)c1ccc(F)cc1
• InChI: InChI=1S/C31H29FN4O2/c1-22(25-11-13-26(32)14-12-25)34-30(37)18-17-29-35-28-8-5-19-33-31(28)36(29)20-23-9-15-27(16-10-23)38-21-24-6-3-2-4-7-24/h2-16,19,22H,17-18,20-21H2,1H3,(H,34,37)/t22-/m0/s1
• InChIKey: GTCBIRGVUCQILB-QFIPXVFZSA-N
• XLogP: 6.01
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.60
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-[(4-phenylmethoxyphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]propanamide?

The IUPAC name of N-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-[(4-phenylmethoxyphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]propanamide (CID 122445615) is N-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-[(4-phenylmethoxyphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]propanamide.

What is the SMILES notation for N-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-[(4-phenylmethoxyphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]propanamide?

The canonical SMILES for N-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-[(4-phenylmethoxyphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]propanamide is C[C@H](NC(=O)CCc1nc2cccnc2n1Cc1ccc(OCc2ccccc2)cc1)c1ccc(F)cc1.

What is the InChIKey of N-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-[(4-phenylmethoxyphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]propanamide?

The InChIKey is GTCBIRGVUCQILB-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H29FN4O2/c1-22(25-11-13-26(32)14-12-25)34-30(37)18-17-29-35-28-8-5-19-33-31(28)36(29)20-23-9-15-27(16-10-23)38-21-24-6-3-2-4-7-24/h2-16,19,22H,17-18,20-21H2,1H3,(H,34,37)/t22-/m0/s1.

What are the key properties of N-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-[(4-phenylmethoxyphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]propanamide?

N-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-[(4-phenylmethoxyphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]propanamide has a molecular weight of 508.60 g/mol, XLogP of 6.01, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-[(4-phenylmethoxyphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]propanamide is sourced from PubChem (CID 122445615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).