N-[2-(1,5-dimethylbenzimidazol-2-yl)ethyl]-3-(furan-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide

C22H20N6O2 — CID 91198875

IUPACN-[2-(1,5-dimethylbenzimidazol-2-yl)ethyl]-3-(furan-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide
SMILESCc1ccc2c(c1)nc(CCNC(=O)c1cccn3c(-c4ccco4)nnc13)n2C
InChIInChI=1S/C22H20N6O2/c1-14-7-8-17-16(13-14)24-19(27(17)2)9-10-23-22(29)15-5-3-11-28-20(15)25-26-21(28)18-6-4-12-30-18/h3-8,11-13H,9-10H2,1-2H3,(H,23,29)
InChIKeyDUJUZSHNVQYVOO-UHFFFAOYSA-N
MW400.44 g/mol
LogP3.16
Rot. Bonds5

About N-[2-(1,5-dimethylbenzimidazol-2-yl)ethyl]-3-(furan-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide

N-[2-(1,5-dimethylbenzimidazol-2-yl)ethyl]-3-(furan-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide (PubChem CID 91198875) has the molecular formula C22H20N6O2 and a molecular weight of 400.44 g/mol. Its IUPAC name is N-[2-(1,5-dimethylbenzimidazol-2-yl)ethyl]-3-(furan-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide.

Molecular Properties

Compound NameN-[2-(1,5-dimethylbenzimidazol-2-yl)ethyl]-3-(furan-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide
PubChem CID91198875
Molecular FormulaC22H20N6O2
Molecular Weight400.44 g/mol
Exact Mass400.16
IUPAC NameN-[2-(1,5-dimethylbenzimidazol-2-yl)ethyl]-3-(furan-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide
SMILESCc1ccc2c(c1)nc(CCNC(=O)c1cccn3c(-c4ccco4)nnc13)n2C
InChIInChI=1S/C22H20N6O2/c1-14-7-8-17-16(13-14)24-19(27(17)2)9-10-23-22(29)15-5-3-11-28-20(15)25-26-21(28)18-6-4-12-30-18/h3-8,11-13H,9-10H2,1-2H3,(H,23,29)
InChIKeyDUJUZSHNVQYVOO-UHFFFAOYSA-N
XLogP3.16
TPSA90.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,5-dimethylbenzimidazol-2-yl)ethyl]-3-(furan-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide?
The IUPAC name of N-[2-(1,5-dimethylbenzimidazol-2-yl)ethyl]-3-(furan-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide (CID 91198875) is N-[2-(1,5-dimethylbenzimidazol-2-yl)ethyl]-3-(furan-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide.
What is the SMILES notation for N-[2-(1,5-dimethylbenzimidazol-2-yl)ethyl]-3-(furan-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide?
The canonical SMILES for N-[2-(1,5-dimethylbenzimidazol-2-yl)ethyl]-3-(furan-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide is Cc1ccc2c(c1)nc(CCNC(=O)c1cccn3c(-c4ccco4)nnc13)n2C.
What is the InChIKey of N-[2-(1,5-dimethylbenzimidazol-2-yl)ethyl]-3-(furan-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide?
The InChIKey is DUJUZSHNVQYVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O2/c1-14-7-8-17-16(13-14)24-19(27(17)2)9-10-23-22(29)15-5-3-11-28-20(15)25-26-21(28)18-6-4-12-30-18/h3-8,11-13H,9-10H2,1-2H3,(H,23,29).
What are the key properties of N-[2-(1,5-dimethylbenzimidazol-2-yl)ethyl]-3-(furan-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide?
N-[2-(1,5-dimethylbenzimidazol-2-yl)ethyl]-3-(furan-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide has a molecular weight of 400.44 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,5-dimethylbenzimidazol-2-yl)ethyl]-3-(furan-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide is sourced from PubChem (CID 91198875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).