[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]-2-pyridinyl]triazol-4-yl]acetate

C25H19F5N6O3 — CID 167627901

IUPAC[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]-2-pyridinyl]triazol-4-yl]acetate
SMILESC[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)Cc3ccc(C(F)(F)F)nc3)cn2)nnn1C)c1cc(F)cnc1F
InChIInChI=1S/C25H19F5N6O3/c1-13(17-8-16(26)12-33-24(17)27)39-22(38)9-19-23(34-35-36(19)2)18-5-4-15(11-31-18)20(37)7-14-3-6-21(32-10-14)25(28,29)30/h3-6,8,10-13H,7,9H2,1-2H3/t13-/m1/s1
InChIKeyQRZKAHVSXRIGCM-CYBMUJFWSA-N
MW546.46 g/mol
LogP4.24
Rot. Bonds8

About [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]-2-pyridinyl]triazol-4-yl]acetate

[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]-2-pyridinyl]triazol-4-yl]acetate (PubChem CID 167627901) has the molecular formula C25H19F5N6O3 and a molecular weight of 546.46 g/mol. Its IUPAC name is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]-2-pyridinyl]triazol-4-yl]acetate.

Molecular Properties

Compound Name[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]-2-pyridinyl]triazol-4-yl]acetate
PubChem CID167627901
Molecular FormulaC25H19F5N6O3
Molecular Weight546.46 g/mol
Exact Mass546.14
IUPAC Name[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]-2-pyridinyl]triazol-4-yl]acetate
SMILESC[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)Cc3ccc(C(F)(F)F)nc3)cn2)nnn1C)c1cc(F)cnc1F
InChIInChI=1S/C25H19F5N6O3/c1-13(17-8-16(26)12-33-24(17)27)39-22(38)9-19-23(34-35-36(19)2)18-5-4-15(11-31-18)20(37)7-14-3-6-21(32-10-14)25(28,29)30/h3-6,8,10-13H,7,9H2,1-2H3/t13-/m1/s1
InChIKeyQRZKAHVSXRIGCM-CYBMUJFWSA-N
XLogP4.24
TPSA112.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.46
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]-2-pyridinyl]triazol-4-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[4-(3-pyridinylcarbonyl)-1H-1,2,3-triazol-1-yl]benzenecarboxylate
CID 1489101
isopropyl 3-(5-methyl-1-(pyridin-3-yl)-1H-1,2,3-triazol-4-yl)benzoate
CID 45484872
[1-[(2-Fluorophenyl)methyl]triazol-4-yl]methyl 2-methyl-4-phenylquinoline-3-carboxylate
CID 145958153
[1-[(4-Fluorophenyl)methyl]triazol-4-yl]methyl 2-methyl-4-phenylquinoline-3-carboxylate
CID 145971435
[1-(4-Fluorophenyl)triazol-4-yl]methyl 2-methyl-4-phenylquinoline-3-carboxylate
CID 145952236
[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[6-(1,1-difluoroethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 162377734
3-(1H-Benzotriazol-1-yl)-1-(2-fluorobenzoyl)ethyl nicotinate
CID 139073161
Ethyl 2,6-dipyridin-2-ylpyridine-4-carboxylate
CID 2762750
Methyl 4-[4-(4-fluorophenyl)-5-pyridin-4-yltriazol-1-yl]benzoate
CID 10133977
2-[4-(4-Fluorophenyl)-5-pyridin-4-yltriazol-1-yl]ethyl benzoate
CID 10178336
[2-(4-Fluorophenyl)-3-pyridin-4-ylpyrazolo[1,5-a]pyridin-5-yl]methyl pyridine-3-carboxylate
CID 10224178
Ethyl 2-pyridin-2-yl-6-(trifluoromethyl)pyridine-3-carboxylate
CID 11536683

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]-2-pyridinyl]triazol-4-yl]acetate?
The IUPAC name of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]-2-pyridinyl]triazol-4-yl]acetate (CID 167627901) is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]-2-pyridinyl]triazol-4-yl]acetate.
What is the SMILES notation for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]-2-pyridinyl]triazol-4-yl]acetate?
The canonical SMILES for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]-2-pyridinyl]triazol-4-yl]acetate is C[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)Cc3ccc(C(F)(F)F)nc3)cn2)nnn1C)c1cc(F)cnc1F.
What is the InChIKey of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]-2-pyridinyl]triazol-4-yl]acetate?
The InChIKey is QRZKAHVSXRIGCM-CYBMUJFWSA-N. The full InChI is InChI=1S/C25H19F5N6O3/c1-13(17-8-16(26)12-33-24(17)27)39-22(38)9-19-23(34-35-36(19)2)18-5-4-15(11-31-18)20(37)7-14-3-6-21(32-10-14)25(28,29)30/h3-6,8,10-13H,7,9H2,1-2H3/t13-/m1/s1.
What are the key properties of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]-2-pyridinyl]triazol-4-yl]acetate?
[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]-2-pyridinyl]triazol-4-yl]acetate has a molecular weight of 546.46 g/mol, XLogP of 4.24, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]-2-pyridinyl]triazol-4-yl]acetate is sourced from PubChem (CID 167627901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).