N-[2-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)ethyl]-3-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide

C19H16ClFN6O — CID 46937551

IUPACN-[2-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)ethyl]-3-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide
SMILESO=C(NCCc1nc2cc(Cl)c(F)cc2[nH]1)c1cccn2c(C3CC3)nnc12
InChIInChI=1S/C19H16ClFN6O/c20-12-8-14-15(9-13(12)21)24-16(23-14)5-6-22-19(28)11-2-1-7-27-17(10-3-4-10)25-26-18(11)27/h1-2,7-10H,3-6H2,(H,22,28)(H,23,24)
InChIKeyNFLWKNRMLSKRFJ-UHFFFAOYSA-N
MW398.83 g/mol
LogP3.25
Rot. Bonds5

About N-[2-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)ethyl]-3-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide

N-[2-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)ethyl]-3-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide (PubChem CID 46937551) has the molecular formula C19H16ClFN6O and a molecular weight of 398.83 g/mol. Its IUPAC name is N-[2-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)ethyl]-3-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide.

Molecular Properties

Compound NameN-[2-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)ethyl]-3-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide
PubChem CID46937551
Molecular FormulaC19H16ClFN6O
Molecular Weight398.83 g/mol
Exact Mass398.11
IUPAC NameN-[2-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)ethyl]-3-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide
SMILESO=C(NCCc1nc2cc(Cl)c(F)cc2[nH]1)c1cccn2c(C3CC3)nnc12
InChIInChI=1S/C19H16ClFN6O/c20-12-8-14-15(9-13(12)21)24-16(23-14)5-6-22-19(28)11-2-1-7-27-17(10-3-4-10)25-26-18(11)27/h1-2,7-10H,3-6H2,(H,22,28)(H,23,24)
InChIKeyNFLWKNRMLSKRFJ-UHFFFAOYSA-N
XLogP3.25
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.83
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)ethyl]-3-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide?
The IUPAC name of N-[2-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)ethyl]-3-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide (CID 46937551) is N-[2-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)ethyl]-3-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide.
What is the SMILES notation for N-[2-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)ethyl]-3-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide?
The canonical SMILES for N-[2-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)ethyl]-3-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide is O=C(NCCc1nc2cc(Cl)c(F)cc2[nH]1)c1cccn2c(C3CC3)nnc12.
What is the InChIKey of N-[2-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)ethyl]-3-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide?
The InChIKey is NFLWKNRMLSKRFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN6O/c20-12-8-14-15(9-13(12)21)24-16(23-14)5-6-22-19(28)11-2-1-7-27-17(10-3-4-10)25-26-18(11)27/h1-2,7-10H,3-6H2,(H,22,28)(H,23,24).
What are the key properties of N-[2-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)ethyl]-3-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide?
N-[2-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)ethyl]-3-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide has a molecular weight of 398.83 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)ethyl]-3-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide is sourced from PubChem (CID 46937551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).