N-[2-[4-[6-chloro-7-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]ethyl]pyridine-4-carboxamide

C33H34ClN7O3 — CID 122446610

About N-[2-[4-[6-chloro-7-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]ethyl]pyridine-4-carboxamide

N-[2-[4-[6-chloro-7-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]ethyl]pyridine-4-carboxamide (PubChem CID 122446610) has the molecular formula C33H34ClN7O3 and a molecular weight of 612.13 g/mol. Its IUPAC name is N-[2-[4-[6-chloro-7-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]ethyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-[6-chloro-7-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]ethyl]pyridine-4-carboxamide
• PubChem CID: 122446610
• Molecular Formula: C33H34ClN7O3
• Molecular Weight: 612.13 g/mol
• Exact Mass: 611.24
• IUPAC Name: N-[2-[4-[6-chloro-7-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]ethyl]pyridine-4-carboxamide
• SMILES: COc1ccc(CN2CCC(Nc3c(Cl)cnc4nc(-c5ccc(OCCNC(=O)c6ccncc6)cc5)[nH]c34)CC2)cc1
• InChI: InChI=1S/C33H34ClN7O3/c1-43-26-6-2-22(3-7-26)21-41-17-12-25(13-18-41)38-29-28(34)20-37-32-30(29)39-31(40-32)23-4-8-27(9-5-23)44-19-16-36-33(42)24-10-14-35-15-11-24/h2-11,14-15,20,25H,12-13,16-19,21H2,1H3,(H,36,42)(H2,37,38,39,40)
• InChIKey: CPRLUJBGTNORQJ-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 117.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.13
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[6-chloro-7-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]ethyl]pyridine-4-carboxamide?

The IUPAC name of N-[2-[4-[6-chloro-7-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]ethyl]pyridine-4-carboxamide (CID 122446610) is N-[2-[4-[6-chloro-7-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]ethyl]pyridine-4-carboxamide.

What is the SMILES notation for N-[2-[4-[6-chloro-7-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]ethyl]pyridine-4-carboxamide?

The canonical SMILES for N-[2-[4-[6-chloro-7-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]ethyl]pyridine-4-carboxamide is COc1ccc(CN2CCC(Nc3c(Cl)cnc4nc(-c5ccc(OCCNC(=O)c6ccncc6)cc5)[nH]c34)CC2)cc1.

What is the InChIKey of N-[2-[4-[6-chloro-7-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]ethyl]pyridine-4-carboxamide?

The InChIKey is CPRLUJBGTNORQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClN7O3/c1-43-26-6-2-22(3-7-26)21-41-17-12-25(13-18-41)38-29-28(34)20-37-32-30(29)39-31(40-32)23-4-8-27(9-5-23)44-19-16-36-33(42)24-10-14-35-15-11-24/h2-11,14-15,20,25H,12-13,16-19,21H2,1H3,(H,36,42)(H2,37,38,39,40).

What are the key properties of N-[2-[4-[6-chloro-7-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]ethyl]pyridine-4-carboxamide?

N-[2-[4-[6-chloro-7-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]ethyl]pyridine-4-carboxamide has a molecular weight of 612.13 g/mol, XLogP of 5.57, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[6-chloro-7-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]ethyl]pyridine-4-carboxamide is sourced from PubChem (CID 122446610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).