tert-butyl N-[1-[4-[5-[3-(3-acetyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)-2-fluorophenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate

C39H41FN8O3 — CID 170088618

About tert-butyl N-[1-[4-[5-[3-(3-acetyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)-2-fluorophenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate

tert-butyl N-[1-[4-[5-[3-(3-acetyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)-2-fluorophenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate (PubChem CID 170088618) has the molecular formula C39H41FN8O3 and a molecular weight of 688.81 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[5-[3-(3-acetyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)-2-fluorophenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[4-[5-[3-(3-acetyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)-2-fluorophenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate
• PubChem CID: 170088618
• Molecular Formula: C39H41FN8O3
• Molecular Weight: 688.81 g/mol
• Exact Mass: 688.33
• IUPAC Name: tert-butyl N-[1-[4-[5-[3-(3-acetyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)-2-fluorophenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate
• SMILES: CC(=O)N1CC2CC(C1)N2c1cccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(C5(NC(=O)OC(C)(C)C)CCC5)cc4)c3n2)c1F
• InChI: InChI=1S/C39H41FN8O3/c1-23(49)46-21-26-20-27(22-46)47(26)32-10-5-8-28(33(32)40)30-15-16-31-36(43-30)48(35(44-31)29-9-6-19-42-34(29)41)25-13-11-24(12-14-25)39(17-7-18-39)45-37(50)51-38(2,3)4/h5-6,8-16,19,26-27H,7,17-18,20-22H2,1-4H3,(H2,41,42)(H,45,50)
• InChIKey: QSBVSEIMAKISJC-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 131.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.81
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[5-[3-(3-acetyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)-2-fluorophenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate?

The IUPAC name of tert-butyl N-[1-[4-[5-[3-(3-acetyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)-2-fluorophenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate (CID 170088618) is tert-butyl N-[1-[4-[5-[3-(3-acetyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)-2-fluorophenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[4-[5-[3-(3-acetyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)-2-fluorophenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate?

The canonical SMILES for tert-butyl N-[1-[4-[5-[3-(3-acetyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)-2-fluorophenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate is CC(=O)N1CC2CC(C1)N2c1cccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(C5(NC(=O)OC(C)(C)C)CCC5)cc4)c3n2)c1F.

What is the InChIKey of tert-butyl N-[1-[4-[5-[3-(3-acetyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)-2-fluorophenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate?

The InChIKey is QSBVSEIMAKISJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41FN8O3/c1-23(49)46-21-26-20-27(22-46)47(26)32-10-5-8-28(33(32)40)30-15-16-31-36(43-30)48(35(44-31)29-9-6-19-42-34(29)41)25-13-11-24(12-14-25)39(17-7-18-39)45-37(50)51-38(2,3)4/h5-6,8-16,19,26-27H,7,17-18,20-22H2,1-4H3,(H2,41,42)(H,45,50).

What are the key properties of tert-butyl N-[1-[4-[5-[3-(3-acetyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)-2-fluorophenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate?

tert-butyl N-[1-[4-[5-[3-(3-acetyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)-2-fluorophenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate has a molecular weight of 688.81 g/mol, XLogP of 6.58, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[4-[5-[3-(3-acetyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)-2-fluorophenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate is sourced from PubChem (CID 170088618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).