[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-[2-(trifluoromethyl)-4-pyridinyl]acetyl]-2-pyridinyl]triazol-4-yl]acetate

C25H19ClF4N6O3 — CID 167573550

IUPAC[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-[2-(trifluoromethyl)-4-pyridinyl]acetyl]-2-pyridinyl]triazol-4-yl]acetate
SMILESC[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)Cc3ccnc(C(F)(F)F)c3)cn2)nnn1C)c1cc(F)cnc1Cl
InChIInChI=1S/C25H19ClF4N6O3/c1-13(17-9-16(27)12-33-24(17)26)39-22(38)10-19-23(34-35-36(19)2)18-4-3-15(11-32-18)20(37)7-14-5-6-31-21(8-14)25(28,29)30/h3-6,8-9,11-13H,7,10H2,1-2H3/t13-/m1/s1
InChIKeyPRGQJVWOJAKAEN-CYBMUJFWSA-N
MW562.91 g/mol
LogP4.75
Rot. Bonds8

About [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-[2-(trifluoromethyl)-4-pyridinyl]acetyl]-2-pyridinyl]triazol-4-yl]acetate

[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-[2-(trifluoromethyl)-4-pyridinyl]acetyl]-2-pyridinyl]triazol-4-yl]acetate (PubChem CID 167573550) has the molecular formula C25H19ClF4N6O3 and a molecular weight of 562.91 g/mol. Its IUPAC name is [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-[2-(trifluoromethyl)-4-pyridinyl]acetyl]-2-pyridinyl]triazol-4-yl]acetate.

Molecular Properties

Compound Name[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-[2-(trifluoromethyl)-4-pyridinyl]acetyl]-2-pyridinyl]triazol-4-yl]acetate
PubChem CID167573550
Molecular FormulaC25H19ClF4N6O3
Molecular Weight562.91 g/mol
Exact Mass562.11
IUPAC Name[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-[2-(trifluoromethyl)-4-pyridinyl]acetyl]-2-pyridinyl]triazol-4-yl]acetate
SMILESC[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)Cc3ccnc(C(F)(F)F)c3)cn2)nnn1C)c1cc(F)cnc1Cl
InChIInChI=1S/C25H19ClF4N6O3/c1-13(17-9-16(27)12-33-24(17)26)39-22(38)10-19-23(34-35-36(19)2)18-4-3-15(11-32-18)20(37)7-14-5-6-31-21(8-14)25(28,29)30/h3-6,8-9,11-13H,7,10H2,1-2H3/t13-/m1/s1
InChIKeyPRGQJVWOJAKAEN-CYBMUJFWSA-N
XLogP4.75
TPSA112.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.91
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

Preparation of (R)-1-(2-chloropyridin-3-yl)ethyl (4-(6-fluoro-5-(6-(trifluoromethyl)nicotinamido)pyridin-2-yl)-1-methyl-1H-1,2,3-triazol-5-yl)carbamate
CID 169644360
3-(6-Fluoro-pyridin-3-yl)-7-[4-(1-hydroxy-1-trifluoromethyl-propyl)-[1,2,3]triazol-1-ylmethyl]-indolizine-2-carboxylic acid ethyl ester
CID 51041852
Ethyl 4-chloro-2-(3-fluorophenyl)-1,5-naphthyridine-3-carboxylate
CID 67240006
Ethyl 6-chloro-4-((3-(trifluoromethyl)phenyl)amino)-1,5-naphthyridine-3-carboxylate
CID 86714218
Ethyl 2-chloro-4-methyl-7-(trifluoromethyl)-1,5-naphthyridine-3-carboxylate
CID 86720177
3-(Dimethylamino)-2-[6-(trifluoromethyl)-3-pyridinyl]prop-1-en-1-one;ethyl 2-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate
CID 87718401
Ethyl 8-chloro-2-(3-fluorophenyl)-1,7-naphthyridine-5-carboxylate
CID 89725095
Ethyl 5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]-2-methylpyridine-3-carboxylate
CID 129138240
Methyl 2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]triazol-4-yl]pyridine-3-carboxylate
CID 129138246
Propan-2-yl 1-(2-chloropyridin-4-yl)-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate
CID 134340515
methyl 6-[5-(2-fluorophenyl)-2H-triazol-4-yl]-1,5-naphthyridine-3-carboxylate
CID 146661814
methyl 6-[5-(5-chloro-2-fluorophenyl)-2H-triazol-4-yl]-1,5-naphthyridine-3-carboxylate
CID 146662075

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-[2-(trifluoromethyl)-4-pyridinyl]acetyl]-2-pyridinyl]triazol-4-yl]acetate?
The IUPAC name of [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-[2-(trifluoromethyl)-4-pyridinyl]acetyl]-2-pyridinyl]triazol-4-yl]acetate (CID 167573550) is [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-[2-(trifluoromethyl)-4-pyridinyl]acetyl]-2-pyridinyl]triazol-4-yl]acetate.
What is the SMILES notation for [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-[2-(trifluoromethyl)-4-pyridinyl]acetyl]-2-pyridinyl]triazol-4-yl]acetate?
The canonical SMILES for [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-[2-(trifluoromethyl)-4-pyridinyl]acetyl]-2-pyridinyl]triazol-4-yl]acetate is C[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)Cc3ccnc(C(F)(F)F)c3)cn2)nnn1C)c1cc(F)cnc1Cl.
What is the InChIKey of [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-[2-(trifluoromethyl)-4-pyridinyl]acetyl]-2-pyridinyl]triazol-4-yl]acetate?
The InChIKey is PRGQJVWOJAKAEN-CYBMUJFWSA-N. The full InChI is InChI=1S/C25H19ClF4N6O3/c1-13(17-9-16(27)12-33-24(17)26)39-22(38)10-19-23(34-35-36(19)2)18-4-3-15(11-32-18)20(37)7-14-5-6-31-21(8-14)25(28,29)30/h3-6,8-9,11-13H,7,10H2,1-2H3/t13-/m1/s1.
What are the key properties of [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-[2-(trifluoromethyl)-4-pyridinyl]acetyl]-2-pyridinyl]triazol-4-yl]acetate?
[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-[2-(trifluoromethyl)-4-pyridinyl]acetyl]-2-pyridinyl]triazol-4-yl]acetate has a molecular weight of 562.91 g/mol, XLogP of 4.75, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-[2-(trifluoromethyl)-4-pyridinyl]acetyl]-2-pyridinyl]triazol-4-yl]acetate is sourced from PubChem (CID 167573550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).