tert-butyl N-[3-[3-(4-chloro-3-fluorophenyl)-2-methylimidazo[4,5-b]pyridin-5-yl]phenyl]carbamate

C24H22ClFN4O2 — CID 162769808

IUPACtert-butyl N-[3-[3-(4-chloro-3-fluorophenyl)-2-methylimidazo[4,5-b]pyridin-5-yl]phenyl]carbamate
SMILESCc1nc2ccc(-c3cccc(NC(=O)OC(C)(C)C)c3)nc2n1-c1ccc(Cl)c(F)c1
InChIInChI=1S/C24H22ClFN4O2/c1-14-27-21-11-10-20(29-22(21)30(14)17-8-9-18(25)19(26)13-17)15-6-5-7-16(12-15)28-23(31)32-24(2,3)4/h5-13H,1-4H3,(H,28,31)
InChIKeyPCFKYTDZGQXYFI-UHFFFAOYSA-N
MW452.92 g/mol
LogP6.54
Rot. Bonds3

About tert-butyl N-[3-[3-(4-chloro-3-fluorophenyl)-2-methylimidazo[4,5-b]pyridin-5-yl]phenyl]carbamate

tert-butyl N-[3-[3-(4-chloro-3-fluorophenyl)-2-methylimidazo[4,5-b]pyridin-5-yl]phenyl]carbamate (PubChem CID 162769808) has the molecular formula C24H22ClFN4O2 and a molecular weight of 452.92 g/mol. Its IUPAC name is tert-butyl N-[3-[3-(4-chloro-3-fluorophenyl)-2-methylimidazo[4,5-b]pyridin-5-yl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[3-(4-chloro-3-fluorophenyl)-2-methylimidazo[4,5-b]pyridin-5-yl]phenyl]carbamate
PubChem CID162769808
Molecular FormulaC24H22ClFN4O2
Molecular Weight452.92 g/mol
Exact Mass452.14
IUPAC Nametert-butyl N-[3-[3-(4-chloro-3-fluorophenyl)-2-methylimidazo[4,5-b]pyridin-5-yl]phenyl]carbamate
SMILESCc1nc2ccc(-c3cccc(NC(=O)OC(C)(C)C)c3)nc2n1-c1ccc(Cl)c(F)c1
InChIInChI=1S/C24H22ClFN4O2/c1-14-27-21-11-10-20(29-22(21)30(14)17-8-9-18(25)19(26)13-17)15-6-5-7-16(12-15)28-23(31)32-24(2,3)4/h5-13H,1-4H3,(H,28,31)
InChIKeyPCFKYTDZGQXYFI-UHFFFAOYSA-N
XLogP6.54
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.92
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[3-[3-(4-chloro-3-fluorophenyl)-2-methylimidazo[4,5-b]pyridin-5-yl]phenyl]carbamate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-(4-chloro-3-fluorophenyl)-2-methylimidazo[4,5-b]pyridin-5-yl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[3-(4-chloro-3-fluorophenyl)-2-methylimidazo[4,5-b]pyridin-5-yl]phenyl]carbamate (CID 162769808) is tert-butyl N-[3-[3-(4-chloro-3-fluorophenyl)-2-methylimidazo[4,5-b]pyridin-5-yl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[3-(4-chloro-3-fluorophenyl)-2-methylimidazo[4,5-b]pyridin-5-yl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[3-(4-chloro-3-fluorophenyl)-2-methylimidazo[4,5-b]pyridin-5-yl]phenyl]carbamate is Cc1nc2ccc(-c3cccc(NC(=O)OC(C)(C)C)c3)nc2n1-c1ccc(Cl)c(F)c1.
What is the InChIKey of tert-butyl N-[3-[3-(4-chloro-3-fluorophenyl)-2-methylimidazo[4,5-b]pyridin-5-yl]phenyl]carbamate?
The InChIKey is PCFKYTDZGQXYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN4O2/c1-14-27-21-11-10-20(29-22(21)30(14)17-8-9-18(25)19(26)13-17)15-6-5-7-16(12-15)28-23(31)32-24(2,3)4/h5-13H,1-4H3,(H,28,31).
What are the key properties of tert-butyl N-[3-[3-(4-chloro-3-fluorophenyl)-2-methylimidazo[4,5-b]pyridin-5-yl]phenyl]carbamate?
tert-butyl N-[3-[3-(4-chloro-3-fluorophenyl)-2-methylimidazo[4,5-b]pyridin-5-yl]phenyl]carbamate has a molecular weight of 452.92 g/mol, XLogP of 6.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[3-(4-chloro-3-fluorophenyl)-2-methylimidazo[4,5-b]pyridin-5-yl]phenyl]carbamate is sourced from PubChem (CID 162769808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).