1-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]imidazo[4,5-c]pyridin-4-amine

C29H27ClF2N8O — CID 176759119

About 1-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]imidazo[4,5-c]pyridin-4-amine

1-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]imidazo[4,5-c]pyridin-4-amine (PubChem CID 176759119) has the molecular formula C29H27ClF2N8O and a molecular weight of 577.04 g/mol. Its IUPAC name is 1-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]imidazo[4,5-c]pyridin-4-amine.

Molecular Properties

• Compound Name: 1-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]imidazo[4,5-c]pyridin-4-amine
• PubChem CID: 176759119
• Molecular Formula: C29H27ClF2N8O
• Molecular Weight: 577.04 g/mol
• Exact Mass: 576.20
• IUPAC Name: 1-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]imidazo[4,5-c]pyridin-4-amine
• SMILES: COc1cc(F)c(-c2cc(Cn3cnc4c(N)nccc43)c(N3CCC[C@](N)(c4cccc(Cl)n4)C3)cn2)cc1F
• InChI: InChI=1S/C29H27ClF2N8O/c1-41-24-12-19(31)18(11-20(24)32)21-10-17(14-40-16-37-27-22(40)6-8-35-28(27)33)23(13-36-21)39-9-3-7-29(34,15-39)25-4-2-5-26(30)38-25/h2,4-6,8,10-13,16H,3,7,9,14-15,34H2,1H3,(H2,33,35)/t29-/m1/s1
• InChIKey: GQHZHHUNIXADMJ-GDLZYMKVSA-N
• XLogP: 4.91
• TPSA: 121.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.04
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]imidazo[4,5-c]pyridin-4-amine?

The IUPAC name of 1-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]imidazo[4,5-c]pyridin-4-amine (CID 176759119) is 1-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]imidazo[4,5-c]pyridin-4-amine.

What is the SMILES notation for 1-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]imidazo[4,5-c]pyridin-4-amine?

The canonical SMILES for 1-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]imidazo[4,5-c]pyridin-4-amine is COc1cc(F)c(-c2cc(Cn3cnc4c(N)nccc43)c(N3CCC[C@](N)(c4cccc(Cl)n4)C3)cn2)cc1F.

What is the InChIKey of 1-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]imidazo[4,5-c]pyridin-4-amine?

The InChIKey is GQHZHHUNIXADMJ-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H27ClF2N8O/c1-41-24-12-19(31)18(11-20(24)32)21-10-17(14-40-16-37-27-22(40)6-8-35-28(27)33)23(13-36-21)39-9-3-7-29(34,15-39)25-4-2-5-26(30)38-25/h2,4-6,8,10-13,16H,3,7,9,14-15,34H2,1H3,(H2,33,35)/t29-/m1/s1.

What are the key properties of 1-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]imidazo[4,5-c]pyridin-4-amine?

1-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]imidazo[4,5-c]pyridin-4-amine has a molecular weight of 577.04 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]imidazo[4,5-c]pyridin-4-amine is sourced from PubChem (CID 176759119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).