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

C23H21ClFN5O2 — CID 146338472

IUPACbutyl N-[4-[3-(3-chloro-4-fluorophenyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-pyridinyl]carbamate
SMILESCCCCOC(=O)Nc1cc(-c2ccc3nc(C)n(-c4ccc(F)c(Cl)c4)c3n2)ccn1
InChIInChI=1S/C23H21ClFN5O2/c1-3-4-11-32-23(31)29-21-12-15(9-10-26-21)19-7-8-20-22(28-19)30(14(2)27-20)16-5-6-18(25)17(24)13-16/h5-10,12-13H,3-4,11H2,1-2H3,(H,26,29,31)
InChIKeyXBCLTODCVATRRL-UHFFFAOYSA-N
MW453.91 g/mol
LogP5.93
Rot. Bonds6

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

butyl N-[4-[3-(3-chloro-4-fluorophenyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-pyridinyl]carbamate (PubChem CID 146338472) has the molecular formula C23H21ClFN5O2 and a molecular weight of 453.91 g/mol. Its IUPAC name is butyl N-[4-[3-(3-chloro-4-fluorophenyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Namebutyl N-[4-[3-(3-chloro-4-fluorophenyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-pyridinyl]carbamate
PubChem CID146338472
Molecular FormulaC23H21ClFN5O2
Molecular Weight453.91 g/mol
Exact Mass453.14
IUPAC Namebutyl N-[4-[3-(3-chloro-4-fluorophenyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-pyridinyl]carbamate
SMILESCCCCOC(=O)Nc1cc(-c2ccc3nc(C)n(-c4ccc(F)c(Cl)c4)c3n2)ccn1
InChIInChI=1S/C23H21ClFN5O2/c1-3-4-11-32-23(31)29-21-12-15(9-10-26-21)19-7-8-20-22(28-19)30(14(2)27-20)16-5-6-18(25)17(24)13-16/h5-10,12-13H,3-4,11H2,1-2H3,(H,26,29,31)
InChIKeyXBCLTODCVATRRL-UHFFFAOYSA-N
XLogP5.93
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl N-[4-[3-(3-chloro-4-fluorophenyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-pyridinyl]carbamate?
The IUPAC name of butyl N-[4-[3-(3-chloro-4-fluorophenyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-pyridinyl]carbamate (CID 146338472) is butyl N-[4-[3-(3-chloro-4-fluorophenyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-pyridinyl]carbamate.
What is the SMILES notation for butyl N-[4-[3-(3-chloro-4-fluorophenyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-pyridinyl]carbamate?
The canonical SMILES for butyl N-[4-[3-(3-chloro-4-fluorophenyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-pyridinyl]carbamate is CCCCOC(=O)Nc1cc(-c2ccc3nc(C)n(-c4ccc(F)c(Cl)c4)c3n2)ccn1.
What is the InChIKey of butyl N-[4-[3-(3-chloro-4-fluorophenyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-pyridinyl]carbamate?
The InChIKey is XBCLTODCVATRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN5O2/c1-3-4-11-32-23(31)29-21-12-15(9-10-26-21)19-7-8-20-22(28-19)30(14(2)27-20)16-5-6-18(25)17(24)13-16/h5-10,12-13H,3-4,11H2,1-2H3,(H,26,29,31).
What are the key properties of butyl N-[4-[3-(3-chloro-4-fluorophenyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-pyridinyl]carbamate?
butyl N-[4-[3-(3-chloro-4-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, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[4-[3-(3-chloro-4-fluorophenyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-2-pyridinyl]carbamate is sourced from PubChem (CID 146338472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).