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

C28H30FN5O — CID 122445690

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

3-[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]-N-[(1S)-1-(4-pyrrolidin-1-ylphenyl)ethyl]propanamide (PubChem CID 122445690) has the molecular formula C28H30FN5O and a molecular weight of 471.58 g/mol. Its IUPAC name is 3-[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]-N-[(1S)-1-(4-pyrrolidin-1-ylphenyl)ethyl]propanamide.

Molecular Properties

• Compound Name: 3-[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]-N-[(1S)-1-(4-pyrrolidin-1-ylphenyl)ethyl]propanamide
• PubChem CID: 122445690
• Molecular Formula: C28H30FN5O
• Molecular Weight: 471.58 g/mol
• Exact Mass: 471.24
• IUPAC Name: 3-[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]-N-[(1S)-1-(4-pyrrolidin-1-ylphenyl)ethyl]propanamide
• SMILES: C[C@H](NC(=O)CCc1nc2cccnc2n1Cc1ccc(F)cc1)c1ccc(N2CCCC2)cc1
• InChI: InChI=1S/C28H30FN5O/c1-20(22-8-12-24(13-9-22)33-17-2-3-18-33)31-27(35)15-14-26-32-25-5-4-16-30-28(25)34(26)19-21-6-10-23(29)11-7-21/h4-13,16,20H,2-3,14-15,17-19H2,1H3,(H,31,35)/t20-/m0/s1
• InChIKey: SSSJUQNAMIWUKO-FQEVSTJZSA-N
• XLogP: 5.03
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.58
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]-N-[(1S)-1-(4-pyrrolidin-1-ylphenyl)ethyl]propanamide (CID 122445690) is 3-[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]-N-[(1S)-1-(4-pyrrolidin-1-ylphenyl)ethyl]propanamide.

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

The canonical SMILES for 3-[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]-N-[(1S)-1-(4-pyrrolidin-1-ylphenyl)ethyl]propanamide is C[C@H](NC(=O)CCc1nc2cccnc2n1Cc1ccc(F)cc1)c1ccc(N2CCCC2)cc1.

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

The InChIKey is SSSJUQNAMIWUKO-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H30FN5O/c1-20(22-8-12-24(13-9-22)33-17-2-3-18-33)31-27(35)15-14-26-32-25-5-4-16-30-28(25)34(26)19-21-6-10-23(29)11-7-21/h4-13,16,20H,2-3,14-15,17-19H2,1H3,(H,31,35)/t20-/m0/s1.

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

3-[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]-N-[(1S)-1-(4-pyrrolidin-1-ylphenyl)ethyl]propanamide has a molecular weight of 471.58 g/mol, XLogP of 5.03, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]-N-[(1S)-1-(4-pyrrolidin-1-ylphenyl)ethyl]propanamide is sourced from PubChem (CID 122445690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).