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

C24H18F5N7O3 — CID 167545714

IUPAC[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-[2-(trifluoromethyl)pyrimidin-5-yl]acetyl]-2-pyridinyl]triazol-4-yl]acetate
SMILESC[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)Cc3cnc(C(F)(F)F)nc3)cn2)nnn1C)c1cc(F)cnc1F
InChIInChI=1S/C24H18F5N7O3/c1-12(16-6-15(25)11-31-22(16)26)39-20(38)7-18-21(34-35-36(18)2)17-4-3-14(10-30-17)19(37)5-13-8-32-23(33-9-13)24(27,28)29/h3-4,6,8-12H,5,7H2,1-2H3/t12-/m1/s1
InChIKeyBTMVGWPLHRUQCU-GFCCVEGCSA-N
MW547.44 g/mol
LogP3.63
Rot. Bonds8

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

[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-[2-(trifluoromethyl)pyrimidin-5-yl]acetyl]-2-pyridinyl]triazol-4-yl]acetate (PubChem CID 167545714) has the molecular formula C24H18F5N7O3 and a molecular weight of 547.44 g/mol. Its IUPAC name is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-[2-(trifluoromethyl)pyrimidin-5-yl]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-[2-(trifluoromethyl)pyrimidin-5-yl]acetyl]-2-pyridinyl]triazol-4-yl]acetate
PubChem CID167545714
Molecular FormulaC24H18F5N7O3
Molecular Weight547.44 g/mol
Exact Mass547.14
IUPAC Name[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-[2-(trifluoromethyl)pyrimidin-5-yl]acetyl]-2-pyridinyl]triazol-4-yl]acetate
SMILESC[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)Cc3cnc(C(F)(F)F)nc3)cn2)nnn1C)c1cc(F)cnc1F
InChIInChI=1S/C24H18F5N7O3/c1-12(16-6-15(25)11-31-22(16)26)39-20(38)7-18-21(34-35-36(18)2)17-4-3-14(10-30-17)19(37)5-13-8-32-23(33-9-13)24(27,28)29/h3-4,6,8-12H,5,7H2,1-2H3/t12-/m1/s1
InChIKeyBTMVGWPLHRUQCU-GFCCVEGCSA-N
XLogP3.63
TPSA125.64 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.44
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 6-fluoro-4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]quinoline-3-carboxylate
CID 134131941
Ethyl 8-fluoro-4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]quinoline-3-carboxylate
CID 134149744
Ethyl 4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-7-(trifluoromethyl)quinoline-3-carboxylate
CID 134152719
US9725449, Example 348
CID 122686503
US10336761, Example 216
CID 135262379
Ethyl 1-phenyl-3,6-dipyridin-3-ylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 72204887
2-[1-[(4-Amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]ethyl pyridine-3-carboxylate
CID 172454109
Preparation of (R)-1-(2,5-difluoropyridin-3-yl)ethyl (1-methyl-4-(6-methyl-5-(2-(trifluoromethyl)pyrimidine-5-carboxamido)pyridin-2-yl)-1H-1,2,3-triazol-5-yl)carbamate
CID 162377510
[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]pyrimidin-2-yl]triazol-4-yl]carbamate
CID 162377516
Preparation of (R)-1-(2,5-difluoropyridin-3-yl)ethyl (1-methyl-4-(5-(6-(trifluoromethyl)nicotinamido)pyrazin-2-yl)-1H-1,2,3-triazol-5-yl)carbamate
CID 162377612
Preparation of (R)-1-(2-fluoropyridin-3-yl)ethyl (1-methyl-4-(5-(6-(trifluoromethyl)nicotinamido)pyrazin-2-yl)-1H-1,2,3-triazol-5-yl)carbamate
CID 162377929
Preparation of (R)-1-(2,5-difluoropyridin-3-yl)ethyl (4-(5-(6-(difluoromethyl)nicotinamido)pyrazin-2-yl)-1-methyl-1H-1,2,3-triazol-5-yl)carbamate
CID 162377933

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-[2-(trifluoromethyl)pyrimidin-5-yl]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-[2-(trifluoromethyl)pyrimidin-5-yl]acetyl]-2-pyridinyl]triazol-4-yl]acetate (CID 167545714) is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-[2-(trifluoromethyl)pyrimidin-5-yl]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-[2-(trifluoromethyl)pyrimidin-5-yl]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-[2-(trifluoromethyl)pyrimidin-5-yl]acetyl]-2-pyridinyl]triazol-4-yl]acetate is C[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)Cc3cnc(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-[2-(trifluoromethyl)pyrimidin-5-yl]acetyl]-2-pyridinyl]triazol-4-yl]acetate?
The InChIKey is BTMVGWPLHRUQCU-GFCCVEGCSA-N. The full InChI is InChI=1S/C24H18F5N7O3/c1-12(16-6-15(25)11-31-22(16)26)39-20(38)7-18-21(34-35-36(18)2)17-4-3-14(10-30-17)19(37)5-13-8-32-23(33-9-13)24(27,28)29/h3-4,6,8-12H,5,7H2,1-2H3/t12-/m1/s1.
What are the key properties of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-[2-(trifluoromethyl)pyrimidin-5-yl]acetyl]-2-pyridinyl]triazol-4-yl]acetate?
[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-[2-(trifluoromethyl)pyrimidin-5-yl]acetyl]-2-pyridinyl]triazol-4-yl]acetate has a molecular weight of 547.44 g/mol, XLogP of 3.63, 8 rotatable bonds, 0 hydrogen bond donors, and 10 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-[2-(trifluoromethyl)pyrimidin-5-yl]acetyl]-2-pyridinyl]triazol-4-yl]acetate is sourced from PubChem (CID 167545714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).