5-chloro-1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-2-[(2-fluorophenyl)-(2-methylphenyl)methyl]imidazo[4,5-b]pyridine-6-carboxamide

C27H25ClFN7O — CID 170131199

IUPAC5-chloro-1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-2-[(2-fluorophenyl)-(2-methylphenyl)methyl]imidazo[4,5-b]pyridine-6-carboxamide
SMILESCCn1cnc(NC(=O)c2cc3c(nc2Cl)nc(C(c2ccccc2C)c2ccccc2F)n3CC)n1
InChIInChI=1S/C27H25ClFN7O/c1-4-35-15-30-27(34-35)33-26(37)19-14-21-24(31-23(19)28)32-25(36(21)5-2)22(17-11-7-6-10-16(17)3)18-12-8-9-13-20(18)29/h6-15,22H,4-5H2,1-3H3,(H,33,34,37)
InChIKeyCXFJSKIGCLVVBC-UHFFFAOYSA-N
MW518.00 g/mol
LogP5.60
Rot. Bonds7

About 5-chloro-1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-2-[(2-fluorophenyl)-(2-methylphenyl)methyl]imidazo[4,5-b]pyridine-6-carboxamide

5-chloro-1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-2-[(2-fluorophenyl)-(2-methylphenyl)methyl]imidazo[4,5-b]pyridine-6-carboxamide (PubChem CID 170131199) has the molecular formula C27H25ClFN7O and a molecular weight of 518.00 g/mol. Its IUPAC name is 5-chloro-1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-2-[(2-fluorophenyl)-(2-methylphenyl)methyl]imidazo[4,5-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name5-chloro-1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-2-[(2-fluorophenyl)-(2-methylphenyl)methyl]imidazo[4,5-b]pyridine-6-carboxamide
PubChem CID170131199
Molecular FormulaC27H25ClFN7O
Molecular Weight518.00 g/mol
Exact Mass517.18
IUPAC Name5-chloro-1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-2-[(2-fluorophenyl)-(2-methylphenyl)methyl]imidazo[4,5-b]pyridine-6-carboxamide
SMILESCCn1cnc(NC(=O)c2cc3c(nc2Cl)nc(C(c2ccccc2C)c2ccccc2F)n3CC)n1
InChIInChI=1S/C27H25ClFN7O/c1-4-35-15-30-27(34-35)33-26(37)19-14-21-24(31-23(19)28)32-25(36(21)5-2)22(17-11-7-6-10-16(17)3)18-12-8-9-13-20(18)29/h6-15,22H,4-5H2,1-3H3,(H,33,34,37)
InChIKeyCXFJSKIGCLVVBC-UHFFFAOYSA-N
XLogP5.60
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.00
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-2-[(2-fluorophenyl)-(2-methylphenyl)methyl]imidazo[4,5-b]pyridine-6-carboxamide?
The IUPAC name of 5-chloro-1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-2-[(2-fluorophenyl)-(2-methylphenyl)methyl]imidazo[4,5-b]pyridine-6-carboxamide (CID 170131199) is 5-chloro-1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-2-[(2-fluorophenyl)-(2-methylphenyl)methyl]imidazo[4,5-b]pyridine-6-carboxamide.
What is the SMILES notation for 5-chloro-1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-2-[(2-fluorophenyl)-(2-methylphenyl)methyl]imidazo[4,5-b]pyridine-6-carboxamide?
The canonical SMILES for 5-chloro-1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-2-[(2-fluorophenyl)-(2-methylphenyl)methyl]imidazo[4,5-b]pyridine-6-carboxamide is CCn1cnc(NC(=O)c2cc3c(nc2Cl)nc(C(c2ccccc2C)c2ccccc2F)n3CC)n1.
What is the InChIKey of 5-chloro-1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-2-[(2-fluorophenyl)-(2-methylphenyl)methyl]imidazo[4,5-b]pyridine-6-carboxamide?
The InChIKey is CXFJSKIGCLVVBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClFN7O/c1-4-35-15-30-27(34-35)33-26(37)19-14-21-24(31-23(19)28)32-25(36(21)5-2)22(17-11-7-6-10-16(17)3)18-12-8-9-13-20(18)29/h6-15,22H,4-5H2,1-3H3,(H,33,34,37).
What are the key properties of 5-chloro-1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-2-[(2-fluorophenyl)-(2-methylphenyl)methyl]imidazo[4,5-b]pyridine-6-carboxamide?
5-chloro-1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-2-[(2-fluorophenyl)-(2-methylphenyl)methyl]imidazo[4,5-b]pyridine-6-carboxamide has a molecular weight of 518.00 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-ethyl-N-(1-ethyl-1,2,4-triazol-3-yl)-2-[(2-fluorophenyl)-(2-methylphenyl)methyl]imidazo[4,5-b]pyridine-6-carboxamide is sourced from PubChem (CID 170131199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).