tert-butyl N-[4-[[4-[4-[2-(3,4-difluorophenyl)imidazo[4,5-b]pyridin-3-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate

C34H39F2N7O3 — CID 70885042

About tert-butyl N-[4-[[4-[4-[2-(3,4-difluorophenyl)imidazo[4,5-b]pyridin-3-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate

tert-butyl N-[4-[[4-[4-[2-(3,4-difluorophenyl)imidazo[4,5-b]pyridin-3-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate (PubChem CID 70885042) has the molecular formula C34H39F2N7O3 and a molecular weight of 631.73 g/mol. Its IUPAC name is tert-butyl N-[4-[[4-[4-[2-(3,4-difluorophenyl)imidazo[4,5-b]pyridin-3-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[4-[4-[2-(3,4-difluorophenyl)imidazo[4,5-b]pyridin-3-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate
• PubChem CID: 70885042
• Molecular Formula: C34H39F2N7O3
• Molecular Weight: 631.73 g/mol
• Exact Mass: 631.31
• IUPAC Name: tert-butyl N-[4-[[4-[4-[2-(3,4-difluorophenyl)imidazo[4,5-b]pyridin-3-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1cc(CN2CCC(C(=O)N3CCC(n4c(-c5ccc(F)c(F)c5)nc5cccnc54)CC3)CC2)ccn1
• InChI: InChI=1S/C34H39F2N7O3/c1-34(2,3)46-33(45)40-29-19-22(8-14-37-29)21-41-15-9-23(10-16-41)32(44)42-17-11-25(12-18-42)43-30(24-6-7-26(35)27(36)20-24)39-28-5-4-13-38-31(28)43/h4-8,13-14,19-20,23,25H,9-12,15-18,21H2,1-3H3,(H,37,40,45)
• InChIKey: OUCWHYXWOWWXGJ-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 105.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.73
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[4-[4-[2-(3,4-difluorophenyl)imidazo[4,5-b]pyridin-3-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate?

The IUPAC name of tert-butyl N-[4-[[4-[4-[2-(3,4-difluorophenyl)imidazo[4,5-b]pyridin-3-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate (CID 70885042) is tert-butyl N-[4-[[4-[4-[2-(3,4-difluorophenyl)imidazo[4,5-b]pyridin-3-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[[4-[4-[2-(3,4-difluorophenyl)imidazo[4,5-b]pyridin-3-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[[4-[4-[2-(3,4-difluorophenyl)imidazo[4,5-b]pyridin-3-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1cc(CN2CCC(C(=O)N3CCC(n4c(-c5ccc(F)c(F)c5)nc5cccnc54)CC3)CC2)ccn1.

What is the InChIKey of tert-butyl N-[4-[[4-[4-[2-(3,4-difluorophenyl)imidazo[4,5-b]pyridin-3-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate?

The InChIKey is OUCWHYXWOWWXGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39F2N7O3/c1-34(2,3)46-33(45)40-29-19-22(8-14-37-29)21-41-15-9-23(10-16-41)32(44)42-17-11-25(12-18-42)43-30(24-6-7-26(35)27(36)20-24)39-28-5-4-13-38-31(28)43/h4-8,13-14,19-20,23,25H,9-12,15-18,21H2,1-3H3,(H,37,40,45).

What are the key properties of tert-butyl N-[4-[[4-[4-[2-(3,4-difluorophenyl)imidazo[4,5-b]pyridin-3-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate?

tert-butyl N-[4-[[4-[4-[2-(3,4-difluorophenyl)imidazo[4,5-b]pyridin-3-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate has a molecular weight of 631.73 g/mol, XLogP of 6.19, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[4-[4-[2-(3,4-difluorophenyl)imidazo[4,5-b]pyridin-3-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 70885042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).