2-[3-[4-amino-2-oxo-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-1-yl]piperidine-1-carbonyl]-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enenitrile

C34H35F2N7O3 — CID 134586658

About 2-[3-[4-amino-2-oxo-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-1-yl]piperidine-1-carbonyl]-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enenitrile

2-[3-[4-amino-2-oxo-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-1-yl]piperidine-1-carbonyl]-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enenitrile (PubChem CID 134586658) has the molecular formula C34H35F2N7O3 and a molecular weight of 627.70 g/mol. Its IUPAC name is 2-[3-[4-amino-2-oxo-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-1-yl]piperidine-1-carbonyl]-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enenitrile.

Molecular Properties

• Compound Name: 2-[3-[4-amino-2-oxo-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-1-yl]piperidine-1-carbonyl]-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enenitrile
• PubChem CID: 134586658
• Molecular Formula: C34H35F2N7O3
• Molecular Weight: 627.70 g/mol
• Exact Mass: 627.28
• IUPAC Name: 2-[3-[4-amino-2-oxo-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-1-yl]piperidine-1-carbonyl]-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enenitrile
• SMILES: CC(C)(C=C(C#N)C(=O)N1CCCC(n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)nccc32)C1)N1CCC(F)(F)C1
• InChI: InChI=1S/C34H35F2N7O3/c1-33(2,41-18-15-34(35,36)22-41)19-23(20-37)31(44)40-17-6-7-25(21-40)42-28-14-16-39-30(38)29(28)43(32(42)45)24-10-12-27(13-11-24)46-26-8-4-3-5-9-26/h3-5,8-14,16,19,25H,6-7,15,17-18,21-22H2,1-2H3,(H2,38,39)
• InChIKey: KWAICWMYWZRRRF-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 122.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.70
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-amino-2-oxo-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-1-yl]piperidine-1-carbonyl]-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enenitrile?

The IUPAC name of 2-[3-[4-amino-2-oxo-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-1-yl]piperidine-1-carbonyl]-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enenitrile (CID 134586658) is 2-[3-[4-amino-2-oxo-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-1-yl]piperidine-1-carbonyl]-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enenitrile.

What is the SMILES notation for 2-[3-[4-amino-2-oxo-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-1-yl]piperidine-1-carbonyl]-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enenitrile?

The canonical SMILES for 2-[3-[4-amino-2-oxo-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-1-yl]piperidine-1-carbonyl]-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enenitrile is CC(C)(C=C(C#N)C(=O)N1CCCC(n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)nccc32)C1)N1CCC(F)(F)C1.

What is the InChIKey of 2-[3-[4-amino-2-oxo-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-1-yl]piperidine-1-carbonyl]-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enenitrile?

The InChIKey is KWAICWMYWZRRRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F2N7O3/c1-33(2,41-18-15-34(35,36)22-41)19-23(20-37)31(44)40-17-6-7-25(21-40)42-28-14-16-39-30(38)29(28)43(32(42)45)24-10-12-27(13-11-24)46-26-8-4-3-5-9-26/h3-5,8-14,16,19,25H,6-7,15,17-18,21-22H2,1-2H3,(H2,38,39).

What are the key properties of 2-[3-[4-amino-2-oxo-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-1-yl]piperidine-1-carbonyl]-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enenitrile?

2-[3-[4-amino-2-oxo-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-1-yl]piperidine-1-carbonyl]-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enenitrile has a molecular weight of 627.70 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-amino-2-oxo-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-1-yl]piperidine-1-carbonyl]-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enenitrile is sourced from PubChem (CID 134586658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).