N-[1-(3-chlorophenyl)-2-(isoquinolin-4-ylamino)-2-oxoethyl]-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide

C25H23ClN6O2 — CID 156906441

IUPACN-[1-(3-chlorophenyl)-2-(isoquinolin-4-ylamino)-2-oxoethyl]-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide
SMILESCc1nc2n(n1)CC(C(=O)NC(C(=O)Nc1cncc3ccccc13)c1cccc(Cl)c1)CC2
InChIInChI=1S/C25H23ClN6O2/c1-15-28-22-10-9-18(14-32(22)31-15)24(33)30-23(16-6-4-7-19(26)11-16)25(34)29-21-13-27-12-17-5-2-3-8-20(17)21/h2-8,11-13,18,23H,9-10,14H2,1H3,(H,29,34)(H,30,33)
InChIKeyAKMIAYKEPASZKQ-UHFFFAOYSA-N
MW474.95 g/mol
LogP3.85
Rot. Bonds5

About N-[1-(3-chlorophenyl)-2-(isoquinolin-4-ylamino)-2-oxoethyl]-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide

N-[1-(3-chlorophenyl)-2-(isoquinolin-4-ylamino)-2-oxoethyl]-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide (PubChem CID 156906441) has the molecular formula C25H23ClN6O2 and a molecular weight of 474.95 g/mol. Its IUPAC name is N-[1-(3-chlorophenyl)-2-(isoquinolin-4-ylamino)-2-oxoethyl]-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide.

Molecular Properties

Compound NameN-[1-(3-chlorophenyl)-2-(isoquinolin-4-ylamino)-2-oxoethyl]-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide
PubChem CID156906441
Molecular FormulaC25H23ClN6O2
Molecular Weight474.95 g/mol
Exact Mass474.16
IUPAC NameN-[1-(3-chlorophenyl)-2-(isoquinolin-4-ylamino)-2-oxoethyl]-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide
SMILESCc1nc2n(n1)CC(C(=O)NC(C(=O)Nc1cncc3ccccc13)c1cccc(Cl)c1)CC2
InChIInChI=1S/C25H23ClN6O2/c1-15-28-22-10-9-18(14-32(22)31-15)24(33)30-23(16-6-4-7-19(26)11-16)25(34)29-21-13-27-12-17-5-2-3-8-20(17)21/h2-8,11-13,18,23H,9-10,14H2,1H3,(H,29,34)(H,30,33)
InChIKeyAKMIAYKEPASZKQ-UHFFFAOYSA-N
XLogP3.85
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.95
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[1-(3-chlorophenyl)-2-(isoquinolin-4-ylamino)-2-oxoethyl]-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chlorophenyl)-2-(isoquinolin-4-ylamino)-2-oxoethyl]-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide?
The IUPAC name of N-[1-(3-chlorophenyl)-2-(isoquinolin-4-ylamino)-2-oxoethyl]-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide (CID 156906441) is N-[1-(3-chlorophenyl)-2-(isoquinolin-4-ylamino)-2-oxoethyl]-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide.
What is the SMILES notation for N-[1-(3-chlorophenyl)-2-(isoquinolin-4-ylamino)-2-oxoethyl]-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide?
The canonical SMILES for N-[1-(3-chlorophenyl)-2-(isoquinolin-4-ylamino)-2-oxoethyl]-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide is Cc1nc2n(n1)CC(C(=O)NC(C(=O)Nc1cncc3ccccc13)c1cccc(Cl)c1)CC2.
What is the InChIKey of N-[1-(3-chlorophenyl)-2-(isoquinolin-4-ylamino)-2-oxoethyl]-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide?
The InChIKey is AKMIAYKEPASZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN6O2/c1-15-28-22-10-9-18(14-32(22)31-15)24(33)30-23(16-6-4-7-19(26)11-16)25(34)29-21-13-27-12-17-5-2-3-8-20(17)21/h2-8,11-13,18,23H,9-10,14H2,1H3,(H,29,34)(H,30,33).
What are the key properties of N-[1-(3-chlorophenyl)-2-(isoquinolin-4-ylamino)-2-oxoethyl]-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide?
N-[1-(3-chlorophenyl)-2-(isoquinolin-4-ylamino)-2-oxoethyl]-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide has a molecular weight of 474.95 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chlorophenyl)-2-(isoquinolin-4-ylamino)-2-oxoethyl]-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide is sourced from PubChem (CID 156906441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).