6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-2-fluoropyridine-3-carboxylic acid

C17H14ClFN6O4 — CID 166130408

IUPAC6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-2-fluoropyridine-3-carboxylic acid
SMILESC[C@@H](OC(=O)Nc1c(-c2ccc(C(=O)O)c(F)n2)nnn1C)c1cccnc1Cl
InChIInChI=1S/C17H14ClFN6O4/c1-8(9-4-3-7-20-13(9)18)29-17(28)22-15-12(23-24-25(15)2)11-6-5-10(16(26)27)14(19)21-11/h3-8H,1-2H3,(H,22,28)(H,26,27)/t8-/m1/s1
InChIKeyNTVULLSBKOLSKL-MRVPVSSYSA-N
MW420.79 g/mol
LogP3.07
Rot. Bonds5

About 6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-2-fluoropyridine-3-carboxylic acid

6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-2-fluoropyridine-3-carboxylic acid (PubChem CID 166130408) has the molecular formula C17H14ClFN6O4 and a molecular weight of 420.79 g/mol. Its IUPAC name is 6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-2-fluoropyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-2-fluoropyridine-3-carboxylic acid
PubChem CID166130408
Molecular FormulaC17H14ClFN6O4
Molecular Weight420.79 g/mol
Exact Mass420.07
IUPAC Name6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-2-fluoropyridine-3-carboxylic acid
SMILESC[C@@H](OC(=O)Nc1c(-c2ccc(C(=O)O)c(F)n2)nnn1C)c1cccnc1Cl
InChIInChI=1S/C17H14ClFN6O4/c1-8(9-4-3-7-20-13(9)18)29-17(28)22-15-12(23-24-25(15)2)11-6-5-10(16(26)27)14(19)21-11/h3-8H,1-2H3,(H,22,28)(H,26,27)/t8-/m1/s1
InChIKeyNTVULLSBKOLSKL-MRVPVSSYSA-N
XLogP3.07
TPSA132.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.79
LogP ≤ 53.07
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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Frequently Asked Questions

What is the IUPAC name of 6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-2-fluoropyridine-3-carboxylic acid?
The IUPAC name of 6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-2-fluoropyridine-3-carboxylic acid (CID 166130408) is 6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-2-fluoropyridine-3-carboxylic acid.
What is the SMILES notation for 6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-2-fluoropyridine-3-carboxylic acid?
The canonical SMILES for 6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-2-fluoropyridine-3-carboxylic acid is C[C@@H](OC(=O)Nc1c(-c2ccc(C(=O)O)c(F)n2)nnn1C)c1cccnc1Cl.
What is the InChIKey of 6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-2-fluoropyridine-3-carboxylic acid?
The InChIKey is NTVULLSBKOLSKL-MRVPVSSYSA-N. The full InChI is InChI=1S/C17H14ClFN6O4/c1-8(9-4-3-7-20-13(9)18)29-17(28)22-15-12(23-24-25(15)2)11-6-5-10(16(26)27)14(19)21-11/h3-8H,1-2H3,(H,22,28)(H,26,27)/t8-/m1/s1.
What are the key properties of 6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-2-fluoropyridine-3-carboxylic acid?
6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-2-fluoropyridine-3-carboxylic acid has a molecular weight of 420.79 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-2-fluoropyridine-3-carboxylic acid is sourced from PubChem (CID 166130408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).