6-[5-[1-(2-chloro-3-pyridinyl)ethoxycarbonylamino]-1-methyltriazol-4-yl]pyridine-3-carboxylic acid

C17H15ClN6O4 — CID 174227827

IUPAC6-[5-[1-(2-chloro-3-pyridinyl)ethoxycarbonylamino]-1-methyltriazol-4-yl]pyridine-3-carboxylic acid
SMILESCC(OC(=O)Nc1c(-c2ccc(C(=O)O)cn2)nnn1C)c1cccnc1Cl
InChIInChI=1S/C17H15ClN6O4/c1-9(11-4-3-7-19-14(11)18)28-17(27)21-15-13(22-23-24(15)2)12-6-5-10(8-20-12)16(25)26/h3-9H,1-2H3,(H,21,27)(H,25,26)
InChIKeyYPIMVYMNGQFHHC-UHFFFAOYSA-N
MW402.80 g/mol
LogP2.93
Rot. Bonds5

About 6-[5-[1-(2-chloro-3-pyridinyl)ethoxycarbonylamino]-1-methyltriazol-4-yl]pyridine-3-carboxylic acid

6-[5-[1-(2-chloro-3-pyridinyl)ethoxycarbonylamino]-1-methyltriazol-4-yl]pyridine-3-carboxylic acid (PubChem CID 174227827) has the molecular formula C17H15ClN6O4 and a molecular weight of 402.80 g/mol. Its IUPAC name is 6-[5-[1-(2-chloro-3-pyridinyl)ethoxycarbonylamino]-1-methyltriazol-4-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[5-[1-(2-chloro-3-pyridinyl)ethoxycarbonylamino]-1-methyltriazol-4-yl]pyridine-3-carboxylic acid
PubChem CID174227827
Molecular FormulaC17H15ClN6O4
Molecular Weight402.80 g/mol
Exact Mass402.08
IUPAC Name6-[5-[1-(2-chloro-3-pyridinyl)ethoxycarbonylamino]-1-methyltriazol-4-yl]pyridine-3-carboxylic acid
SMILESCC(OC(=O)Nc1c(-c2ccc(C(=O)O)cn2)nnn1C)c1cccnc1Cl
InChIInChI=1S/C17H15ClN6O4/c1-9(11-4-3-7-19-14(11)18)28-17(27)21-15-13(22-23-24(15)2)12-6-5-10(8-20-12)16(25)26/h3-9H,1-2H3,(H,21,27)(H,25,26)
InChIKeyYPIMVYMNGQFHHC-UHFFFAOYSA-N
XLogP2.93
TPSA132.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.80
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-(5-acetamido-2-pyridinyl)-3-methyltriazol-4-yl]carbamate
CID 162377937
[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-(3-methylbut-3-enylcarbamoyl)-2-pyridinyl]triazol-4-yl]carbamate
CID 167273006
[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(6-cyanopyridine-3-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 162377530
[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(2-chloropyridine-4-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 162377922
6-[5-[1-(2-chloro-3-pyridinyl)ethoxycarbonylamino]-1-methyltriazol-4-yl]-2-(trifluoromethyl)pyridine-3-carboxylic acid
CID 174227941
1-(2-chloro-3-pyridinyl)ethyl N-[5-[5-(1,3-dioxolane-2-carbonylamino)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 162378006
[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]-2-pyridinyl]triazol-4-yl]carbamate
CID 162378011
methyl 6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-2-methylpyridine-3-carboxylate
CID 166130396
[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[[(1R,5S)-3-azabicyclo[3.1.0]hexane-6-carbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 163901638
[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[[1-(fluoromethyl)cyclopropanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 162377536
[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[[3-hydroxy-3-(trifluoromethyl)cyclobutanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 162377738
1-(2-chloro-3-pyridinyl)ethyl N-[5-[5-[(2-cyanocyclopropanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 162377801

Frequently Asked Questions

What is the IUPAC name of 6-[5-[1-(2-chloro-3-pyridinyl)ethoxycarbonylamino]-1-methyltriazol-4-yl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[5-[1-(2-chloro-3-pyridinyl)ethoxycarbonylamino]-1-methyltriazol-4-yl]pyridine-3-carboxylic acid (CID 174227827) is 6-[5-[1-(2-chloro-3-pyridinyl)ethoxycarbonylamino]-1-methyltriazol-4-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[5-[1-(2-chloro-3-pyridinyl)ethoxycarbonylamino]-1-methyltriazol-4-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[5-[1-(2-chloro-3-pyridinyl)ethoxycarbonylamino]-1-methyltriazol-4-yl]pyridine-3-carboxylic acid is CC(OC(=O)Nc1c(-c2ccc(C(=O)O)cn2)nnn1C)c1cccnc1Cl.
What is the InChIKey of 6-[5-[1-(2-chloro-3-pyridinyl)ethoxycarbonylamino]-1-methyltriazol-4-yl]pyridine-3-carboxylic acid?
The InChIKey is YPIMVYMNGQFHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN6O4/c1-9(11-4-3-7-19-14(11)18)28-17(27)21-15-13(22-23-24(15)2)12-6-5-10(8-20-12)16(25)26/h3-9H,1-2H3,(H,21,27)(H,25,26).
What are the key properties of 6-[5-[1-(2-chloro-3-pyridinyl)ethoxycarbonylamino]-1-methyltriazol-4-yl]pyridine-3-carboxylic acid?
6-[5-[1-(2-chloro-3-pyridinyl)ethoxycarbonylamino]-1-methyltriazol-4-yl]pyridine-3-carboxylic acid has a molecular weight of 402.80 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[1-(2-chloro-3-pyridinyl)ethoxycarbonylamino]-1-methyltriazol-4-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 174227827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).