2-chloro-6-[4-[[4-(4-oxido-2-oxo-3,5-dihydroimidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]methyl]phenyl]-5-phenylpyridine-3-carbonitrile

C30H26ClN6O2- — CID 142961691

About 2-chloro-6-[4-[[4-(4-oxido-2-oxo-3,5-dihydroimidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]methyl]phenyl]-5-phenylpyridine-3-carbonitrile

2-chloro-6-[4-[[4-(4-oxido-2-oxo-3,5-dihydroimidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]methyl]phenyl]-5-phenylpyridine-3-carbonitrile (PubChem CID 142961691) has the molecular formula C30H26ClN6O2- and a molecular weight of 538.03 g/mol. Its IUPAC name is 2-chloro-6-[4-[[4-(4-oxido-2-oxo-3,5-dihydroimidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]methyl]phenyl]-5-phenylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 2-chloro-6-[4-[[4-(4-oxido-2-oxo-3,5-dihydroimidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]methyl]phenyl]-5-phenylpyridine-3-carbonitrile
• PubChem CID: 142961691
• Molecular Formula: C30H26ClN6O2-
• Molecular Weight: 538.03 g/mol
• Exact Mass: 537.18
• IUPAC Name: 2-chloro-6-[4-[[4-(4-oxido-2-oxo-3,5-dihydroimidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]methyl]phenyl]-5-phenylpyridine-3-carbonitrile
• SMILES: N#Cc1cc(-c2ccccc2)c(-c2ccc(CN3CCC(n4c5c([nH]c4=O)N([O-])CC=C5)CC3)cc2)nc1Cl
• InChI: InChI=1S/C30H26ClN6O2/c31-28-23(18-32)17-25(21-5-2-1-3-6-21)27(33-28)22-10-8-20(9-11-22)19-35-15-12-24(13-16-35)37-26-7-4-14-36(39)29(26)34-30(37)38/h1-11,17,24H,12-16,19H2,(H,34,38)/q-1
• InChIKey: WBPDBZRJLPDWEW-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 104.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.03
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[4-[[4-(4-oxido-2-oxo-3,5-dihydroimidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]methyl]phenyl]-5-phenylpyridine-3-carbonitrile?

The IUPAC name of 2-chloro-6-[4-[[4-(4-oxido-2-oxo-3,5-dihydroimidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]methyl]phenyl]-5-phenylpyridine-3-carbonitrile (CID 142961691) is 2-chloro-6-[4-[[4-(4-oxido-2-oxo-3,5-dihydroimidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]methyl]phenyl]-5-phenylpyridine-3-carbonitrile.

What is the SMILES notation for 2-chloro-6-[4-[[4-(4-oxido-2-oxo-3,5-dihydroimidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]methyl]phenyl]-5-phenylpyridine-3-carbonitrile?

The canonical SMILES for 2-chloro-6-[4-[[4-(4-oxido-2-oxo-3,5-dihydroimidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]methyl]phenyl]-5-phenylpyridine-3-carbonitrile is N#Cc1cc(-c2ccccc2)c(-c2ccc(CN3CCC(n4c5c([nH]c4=O)N([O-])CC=C5)CC3)cc2)nc1Cl.

What is the InChIKey of 2-chloro-6-[4-[[4-(4-oxido-2-oxo-3,5-dihydroimidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]methyl]phenyl]-5-phenylpyridine-3-carbonitrile?

The InChIKey is WBPDBZRJLPDWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClN6O2/c31-28-23(18-32)17-25(21-5-2-1-3-6-21)27(33-28)22-10-8-20(9-11-22)19-35-15-12-24(13-16-35)37-26-7-4-14-36(39)29(26)34-30(37)38/h1-11,17,24H,12-16,19H2,(H,34,38)/q-1.

What are the key properties of 2-chloro-6-[4-[[4-(4-oxido-2-oxo-3,5-dihydroimidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]methyl]phenyl]-5-phenylpyridine-3-carbonitrile?

2-chloro-6-[4-[[4-(4-oxido-2-oxo-3,5-dihydroimidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]methyl]phenyl]-5-phenylpyridine-3-carbonitrile has a molecular weight of 538.03 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-6-[4-[[4-(4-oxido-2-oxo-3,5-dihydroimidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]methyl]phenyl]-5-phenylpyridine-3-carbonitrile is sourced from PubChem (CID 142961691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).