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

C23H21ClFN5O2 — CID 146338695

IUPACtert-butyl N-[4-[3-(4-chloro-3-fluorophenyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-pyridinyl]carbamate
SMILESCc1nc2ccc(-c3ccnc(NC(=O)OC(C)(C)C)c3)nc2n1-c1ccc(Cl)c(F)c1
InChIInChI=1S/C23H21ClFN5O2/c1-13-27-19-8-7-18(28-21(19)30(13)15-5-6-16(24)17(25)12-15)14-9-10-26-20(11-14)29-22(31)32-23(2,3)4/h5-12H,1-4H3,(H,26,29,31)
InChIKeyXSMWORDGASAGLK-UHFFFAOYSA-N
MW453.91 g/mol
LogP5.93
Rot. Bonds3

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

tert-butyl N-[4-[3-(4-chloro-3-fluorophenyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-pyridinyl]carbamate (PubChem CID 146338695) has the molecular formula C23H21ClFN5O2 and a molecular weight of 453.91 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]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[3-(4-chloro-3-fluorophenyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-pyridinyl]carbamate
PubChem CID146338695
Molecular FormulaC23H21ClFN5O2
Molecular Weight453.91 g/mol
Exact Mass453.14
IUPAC Nametert-butyl N-[4-[3-(4-chloro-3-fluorophenyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-pyridinyl]carbamate
SMILESCc1nc2ccc(-c3ccnc(NC(=O)OC(C)(C)C)c3)nc2n1-c1ccc(Cl)c(F)c1
InChIInChI=1S/C23H21ClFN5O2/c1-13-27-19-8-7-18(28-21(19)30(13)15-5-6-16(24)17(25)12-15)14-9-10-26-20(11-14)29-22(31)32-23(2,3)4/h5-12H,1-4H3,(H,26,29,31)
InChIKeyXSMWORDGASAGLK-UHFFFAOYSA-N
XLogP5.93
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.91
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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]carbamate?
The IUPAC name of tert-butyl N-[4-[3-(4-chloro-3-fluorophenyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-pyridinyl]carbamate (CID 146338695) is tert-butyl N-[4-[3-(4-chloro-3-fluorophenyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-pyridinyl]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]carbamate?
The canonical SMILES for tert-butyl N-[4-[3-(4-chloro-3-fluorophenyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-pyridinyl]carbamate is Cc1nc2ccc(-c3ccnc(NC(=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]carbamate?
The InChIKey is XSMWORDGASAGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN5O2/c1-13-27-19-8-7-18(28-21(19)30(13)15-5-6-16(24)17(25)12-15)14-9-10-26-20(11-14)29-22(31)32-23(2,3)4/h5-12H,1-4H3,(H,26,29,31).
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]carbamate?
tert-butyl N-[4-[3-(4-chloro-3-fluorophenyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-pyridinyl]carbamate has a molecular weight of 453.91 g/mol, XLogP of 5.93, 3 rotatable bonds, 1 hydrogen bond donors, and 6 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]carbamate is sourced from PubChem (CID 146338695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).