[1-[(2-chlorophenyl)methyl]pyrrol-3-yl]-[4-[2-(oxan-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]methanone

C28H30ClN5O2 — CID 176894485

About [1-[(2-chlorophenyl)methyl]pyrrol-3-yl]-[4-[2-(oxan-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]methanone

[1-[(2-chlorophenyl)methyl]pyrrol-3-yl]-[4-[2-(oxan-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]methanone (PubChem CID 176894485) has the molecular formula C28H30ClN5O2 and a molecular weight of 504.03 g/mol. Its IUPAC name is [1-[(2-chlorophenyl)methyl]pyrrol-3-yl]-[4-[2-(oxan-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [1-[(2-chlorophenyl)methyl]pyrrol-3-yl]-[4-[2-(oxan-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]methanone
• PubChem CID: 176894485
• Molecular Formula: C28H30ClN5O2
• Molecular Weight: 504.03 g/mol
• Exact Mass: 503.21
• IUPAC Name: [1-[(2-chlorophenyl)methyl]pyrrol-3-yl]-[4-[2-(oxan-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]methanone
• SMILES: O=C(c1ccn(Cc2ccccc2Cl)c1)N1CCC(c2ccnc3nc(C4CCOCC4)[nH]c23)CC1
• InChI: InChI=1S/C28H30ClN5O2/c29-24-4-2-1-3-21(24)17-33-12-6-22(18-33)28(35)34-13-7-19(8-14-34)23-5-11-30-27-25(23)31-26(32-27)20-9-15-36-16-10-20/h1-6,11-12,18-20H,7-10,13-17H2,(H,30,31,32)
• InChIKey: DIHBOUBCAFVMFO-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 76.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.03
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [1-[(2-chlorophenyl)methyl]pyrrol-3-yl]-[4-[2-(oxan-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]methanone?

The IUPAC name of [1-[(2-chlorophenyl)methyl]pyrrol-3-yl]-[4-[2-(oxan-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]methanone (CID 176894485) is [1-[(2-chlorophenyl)methyl]pyrrol-3-yl]-[4-[2-(oxan-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]methanone.

What is the SMILES notation for [1-[(2-chlorophenyl)methyl]pyrrol-3-yl]-[4-[2-(oxan-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]methanone?

The canonical SMILES for [1-[(2-chlorophenyl)methyl]pyrrol-3-yl]-[4-[2-(oxan-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]methanone is O=C(c1ccn(Cc2ccccc2Cl)c1)N1CCC(c2ccnc3nc(C4CCOCC4)[nH]c23)CC1.

What is the InChIKey of [1-[(2-chlorophenyl)methyl]pyrrol-3-yl]-[4-[2-(oxan-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]methanone?

The InChIKey is DIHBOUBCAFVMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN5O2/c29-24-4-2-1-3-21(24)17-33-12-6-22(18-33)28(35)34-13-7-19(8-14-34)23-5-11-30-27-25(23)31-26(32-27)20-9-15-36-16-10-20/h1-6,11-12,18-20H,7-10,13-17H2,(H,30,31,32).

What are the key properties of [1-[(2-chlorophenyl)methyl]pyrrol-3-yl]-[4-[2-(oxan-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]methanone?

[1-[(2-chlorophenyl)methyl]pyrrol-3-yl]-[4-[2-(oxan-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]methanone has a molecular weight of 504.03 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(2-chlorophenyl)methyl]pyrrol-3-yl]-[4-[2-(oxan-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 176894485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).