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

C28H29ClFN5O4 — CID 146338709

IUPACtert-butyl N-[4-[3-(4-chloro-3-fluorophenyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCc1nc2ccc(-c3ccnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c3)nc2n1-c1ccc(Cl)c(F)c1
InChIInChI=1S/C28H29ClFN5O4/c1-16-32-22-11-10-21(33-24(22)34(16)18-8-9-19(29)20(30)15-18)17-12-13-31-23(14-17)35(25(36)38-27(2,3)4)26(37)39-28(5,6)7/h8-15H,1-7H3
InChIKeyYSMVGYORAULEEK-UHFFFAOYSA-N
MW554.02 g/mol
LogP7.26
Rot. Bonds3

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

tert-butyl N-[4-[3-(4-chloro-3-fluorophenyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 146338709) has the molecular formula C28H29ClFN5O4 and a molecular weight of 554.02 g/mol. Its IUPAC name is tert-butyl N-[4-[3-(4-chloro-3-fluorophenyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[3-(4-chloro-3-fluorophenyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID146338709
Molecular FormulaC28H29ClFN5O4
Molecular Weight554.02 g/mol
Exact Mass553.19
IUPAC Nametert-butyl N-[4-[3-(4-chloro-3-fluorophenyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCc1nc2ccc(-c3ccnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c3)nc2n1-c1ccc(Cl)c(F)c1
InChIInChI=1S/C28H29ClFN5O4/c1-16-32-22-11-10-21(33-24(22)34(16)18-8-9-19(29)20(30)15-18)17-12-13-31-23(14-17)35(25(36)38-27(2,3)4)26(37)39-28(5,6)7/h8-15H,1-7H3
InChIKeyYSMVGYORAULEEK-UHFFFAOYSA-N
XLogP7.26
TPSA99.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.02
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[3-(4-chloro-3-fluorophenyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[4-[3-(4-chloro-3-fluorophenyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 146338709) is tert-butyl N-[4-[3-(4-chloro-3-fluorophenyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[3-(4-chloro-3-fluorophenyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[3-(4-chloro-3-fluorophenyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is Cc1nc2ccc(-c3ccnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c3)nc2n1-c1ccc(Cl)c(F)c1.
What is the InChIKey of tert-butyl N-[4-[3-(4-chloro-3-fluorophenyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is YSMVGYORAULEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClFN5O4/c1-16-32-22-11-10-21(33-24(22)34(16)18-8-9-19(29)20(30)15-18)17-12-13-31-23(14-17)35(25(36)38-27(2,3)4)26(37)39-28(5,6)7/h8-15H,1-7H3.
What are the key properties of tert-butyl N-[4-[3-(4-chloro-3-fluorophenyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[4-[3-(4-chloro-3-fluorophenyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 554.02 g/mol, XLogP of 7.26, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[3-(4-chloro-3-fluorophenyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 146338709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).