[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-[4-cyano-3-(trifluoromethyl)phenyl]acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate

C27H19F5N6O3 — CID 167547723

IUPAC[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-[4-cyano-3-(trifluoromethyl)phenyl]acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate
SMILESC[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)Cc3ccc(C#N)c(C(F)(F)F)c3)cn2)nnn1C)c1cc(F)cnc1F
InChIInChI=1S/C27H19F5N6O3/c1-14(19-9-18(28)13-35-26(19)29)41-24(40)10-22-25(36-37-38(22)2)21-6-5-17(12-34-21)23(39)8-15-3-4-16(11-33)20(7-15)27(30,31)32/h3-7,9,12-14H,8,10H2,1-2H3/t14-/m1/s1
InChIKeyYGOUCOADJHPFDJ-CQSZACIVSA-N
MW570.48 g/mol
LogP4.71
Rot. Bonds8

About [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-[4-cyano-3-(trifluoromethyl)phenyl]acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate

[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-[4-cyano-3-(trifluoromethyl)phenyl]acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate (PubChem CID 167547723) has the molecular formula C27H19F5N6O3 and a molecular weight of 570.48 g/mol. Its IUPAC name is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-[4-cyano-3-(trifluoromethyl)phenyl]acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate.

Molecular Properties

Compound Name[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-[4-cyano-3-(trifluoromethyl)phenyl]acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate
PubChem CID167547723
Molecular FormulaC27H19F5N6O3
Molecular Weight570.48 g/mol
Exact Mass570.14
IUPAC Name[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-[4-cyano-3-(trifluoromethyl)phenyl]acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate
SMILESC[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)Cc3ccc(C#N)c(C(F)(F)F)c3)cn2)nnn1C)c1cc(F)cnc1F
InChIInChI=1S/C27H19F5N6O3/c1-14(19-9-18(28)13-35-26(19)29)41-24(40)10-22-25(36-37-38(22)2)21-6-5-17(12-34-21)23(39)8-15-3-4-16(11-33)20(7-15)27(30,31)32/h3-7,9,12-14H,8,10H2,1-2H3/t14-/m1/s1
InChIKeyYGOUCOADJHPFDJ-CQSZACIVSA-N
XLogP4.71
TPSA123.65 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.48
LogP ≤ 54.71
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

[1-[(2-Cyanophenyl)methyl]triazol-4-yl]methyl 2-methyl-4-phenylquinoline-3-carboxylate
CID 145955519
Ethyl 5-[[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-6-phenylpyridine-3-carboxylate
CID 172451204
Methyl 4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrole-3-carboxylate
CID 23030243
Ethyl 6-[5-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methylpyrazol-3-yl]-4-methylpyridine-3-carboxylate
CID 68023689
Methyl 1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazole-4-carboxylate
CID 87705291
Methyl 5-[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)anilino]-6-phenylpyridine-3-carboxylate
CID 118393580
Methyl 5-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-6-phenylpyridine-3-carboxylate
CID 118393582
Ethyl 5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]triazol-4-yl]-2-methylpyridine-3-carboxylate
CID 118673053
[4-Cyano-5-[3-methyl-5-[6-(trifluoromethyl)pyridin-3-yl]phenyl]triazol-2-yl]methyl benzoate
CID 122479121
Methyl 3-ethyl-1-[2-methyl-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridine-6-carboxylate
CID 123602692
Ethyl 6-[5-cyano-2-(difluoromethyl)-4-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 141687546
1-[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-2-methylbutan-1-one;methyl 5-[(Z)-but-1-enyl]-4-[1-[3-(cyanomethyl)pentan-3-yl]pyrazol-4-yl]-6-methylpyridine-3-carboxylate;3-methyl-4-propylheptane
CID 142587134

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-[4-cyano-3-(trifluoromethyl)phenyl]acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate?
The IUPAC name of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-[4-cyano-3-(trifluoromethyl)phenyl]acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate (CID 167547723) is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-[4-cyano-3-(trifluoromethyl)phenyl]acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate.
What is the SMILES notation for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-[4-cyano-3-(trifluoromethyl)phenyl]acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate?
The canonical SMILES for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-[4-cyano-3-(trifluoromethyl)phenyl]acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate is C[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)Cc3ccc(C#N)c(C(F)(F)F)c3)cn2)nnn1C)c1cc(F)cnc1F.
What is the InChIKey of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-[4-cyano-3-(trifluoromethyl)phenyl]acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate?
The InChIKey is YGOUCOADJHPFDJ-CQSZACIVSA-N. The full InChI is InChI=1S/C27H19F5N6O3/c1-14(19-9-18(28)13-35-26(19)29)41-24(40)10-22-25(36-37-38(22)2)21-6-5-17(12-34-21)23(39)8-15-3-4-16(11-33)20(7-15)27(30,31)32/h3-7,9,12-14H,8,10H2,1-2H3/t14-/m1/s1.
What are the key properties of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-[4-cyano-3-(trifluoromethyl)phenyl]acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate?
[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-[4-cyano-3-(trifluoromethyl)phenyl]acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate has a molecular weight of 570.48 g/mol, XLogP of 4.71, 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-[5-[5-[2-[4-cyano-3-(trifluoromethyl)phenyl]acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate is sourced from PubChem (CID 167547723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).