2-ethyl-6-[(S)-hydroxy-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methyl]-3-(2,2,2-trifluoroethyl)quinoline-4-carbonitrile

C25H19F6N5O — CID 138805896

IUPAC2-ethyl-6-[(S)-hydroxy-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methyl]-3-(2,2,2-trifluoroethyl)quinoline-4-carbonitrile
SMILESCCc1nc2ccc([C@](O)(c3ccnc(C(F)(F)F)c3)c3cncn3C)cc2c(C#N)c1CC(F)(F)F
InChIInChI=1S/C25H19F6N5O/c1-3-19-17(10-23(26,27)28)18(11-32)16-8-14(4-5-20(16)35-19)24(37,22-12-33-13-36(22)2)15-6-7-34-21(9-15)25(29,30)31/h4-9,12-13,37H,3,10H2,1-2H3/t24-/m0/s1
InChIKeyXAPGDNANASGKST-DEOSSOPVSA-N
MW519.45 g/mol
LogP5.21
Rot. Bonds5

About 2-ethyl-6-[(S)-hydroxy-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methyl]-3-(2,2,2-trifluoroethyl)quinoline-4-carbonitrile

2-ethyl-6-[(S)-hydroxy-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methyl]-3-(2,2,2-trifluoroethyl)quinoline-4-carbonitrile (PubChem CID 138805896) has the molecular formula C25H19F6N5O and a molecular weight of 519.45 g/mol. Its IUPAC name is 2-ethyl-6-[(S)-hydroxy-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methyl]-3-(2,2,2-trifluoroethyl)quinoline-4-carbonitrile.

Molecular Properties

Compound Name2-ethyl-6-[(S)-hydroxy-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methyl]-3-(2,2,2-trifluoroethyl)quinoline-4-carbonitrile
PubChem CID138805896
Molecular FormulaC25H19F6N5O
Molecular Weight519.45 g/mol
Exact Mass519.15
IUPAC Name2-ethyl-6-[(S)-hydroxy-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methyl]-3-(2,2,2-trifluoroethyl)quinoline-4-carbonitrile
SMILESCCc1nc2ccc([C@](O)(c3ccnc(C(F)(F)F)c3)c3cncn3C)cc2c(C#N)c1CC(F)(F)F
InChIInChI=1S/C25H19F6N5O/c1-3-19-17(10-23(26,27)28)18(11-32)16-8-14(4-5-20(16)35-19)24(37,22-12-33-13-36(22)2)15-6-7-34-21(9-15)25(29,30)31/h4-9,12-13,37H,3,10H2,1-2H3/t24-/m0/s1
InChIKeyXAPGDNANASGKST-DEOSSOPVSA-N
XLogP5.21
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.45
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-[(S)-hydroxy-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methyl]-3-(2,2,2-trifluoroethyl)quinoline-4-carbonitrile?
The IUPAC name of 2-ethyl-6-[(S)-hydroxy-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methyl]-3-(2,2,2-trifluoroethyl)quinoline-4-carbonitrile (CID 138805896) is 2-ethyl-6-[(S)-hydroxy-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methyl]-3-(2,2,2-trifluoroethyl)quinoline-4-carbonitrile.
What is the SMILES notation for 2-ethyl-6-[(S)-hydroxy-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methyl]-3-(2,2,2-trifluoroethyl)quinoline-4-carbonitrile?
The canonical SMILES for 2-ethyl-6-[(S)-hydroxy-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methyl]-3-(2,2,2-trifluoroethyl)quinoline-4-carbonitrile is CCc1nc2ccc([C@](O)(c3ccnc(C(F)(F)F)c3)c3cncn3C)cc2c(C#N)c1CC(F)(F)F.
What is the InChIKey of 2-ethyl-6-[(S)-hydroxy-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methyl]-3-(2,2,2-trifluoroethyl)quinoline-4-carbonitrile?
The InChIKey is XAPGDNANASGKST-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H19F6N5O/c1-3-19-17(10-23(26,27)28)18(11-32)16-8-14(4-5-20(16)35-19)24(37,22-12-33-13-36(22)2)15-6-7-34-21(9-15)25(29,30)31/h4-9,12-13,37H,3,10H2,1-2H3/t24-/m0/s1.
What are the key properties of 2-ethyl-6-[(S)-hydroxy-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methyl]-3-(2,2,2-trifluoroethyl)quinoline-4-carbonitrile?
2-ethyl-6-[(S)-hydroxy-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methyl]-3-(2,2,2-trifluoroethyl)quinoline-4-carbonitrile has a molecular weight of 519.45 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-[(S)-hydroxy-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methyl]-3-(2,2,2-trifluoroethyl)quinoline-4-carbonitrile is sourced from PubChem (CID 138805896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).