3,3-diphenyl-1-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]propan-1-one

C26H23F3N4O — CID 44764418

IUPAC3,3-diphenyl-1-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]propan-1-one
SMILESO=C(CC(c1ccccc1)c1ccccc1)N1CCCC1c1nnc2c(C(F)(F)F)cccn12
InChIInChI=1S/C26H23F3N4O/c27-26(28,29)21-13-7-16-33-24(21)30-31-25(33)22-14-8-15-32(22)23(34)17-20(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-7,9-13,16,20,22H,8,14-15,17H2
InChIKeyYERKTWXFBICPRB-UHFFFAOYSA-N
MW464.49 g/mol
LogP5.63
Rot. Bonds5

About 3,3-diphenyl-1-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]propan-1-one

3,3-diphenyl-1-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]propan-1-one (PubChem CID 44764418) has the molecular formula C26H23F3N4O and a molecular weight of 464.49 g/mol. Its IUPAC name is 3,3-diphenyl-1-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3,3-diphenyl-1-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]propan-1-one
PubChem CID44764418
Molecular FormulaC26H23F3N4O
Molecular Weight464.49 g/mol
Exact Mass464.18
IUPAC Name3,3-diphenyl-1-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]propan-1-one
SMILESO=C(CC(c1ccccc1)c1ccccc1)N1CCCC1c1nnc2c(C(F)(F)F)cccn12
InChIInChI=1S/C26H23F3N4O/c27-26(28,29)21-13-7-16-33-24(21)30-31-25(33)22-14-8-15-32(22)23(34)17-20(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-7,9-13,16,20,22H,8,14-15,17H2
InChIKeyYERKTWXFBICPRB-UHFFFAOYSA-N
XLogP5.63
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.49
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

CID 11576569
CID 11576569
6-(4-{(1S,2S)-2-Amino-1-[(dimethylamino)carbonyl]-3-[(3S)-3-fluoropyrrolidin-1-YL]-3-oxopropyl}phenyl)-1H-[1,2,4]triazolo[1,5-A]pyridin-4-ium
CID 10320144
(2s,3s)-3-Amino-4-(3,3-Difluoropyrrolidin-1-Yl)-N,N-Dimethyl-4-Oxo-2-(Trans-4-[1,2,4]triazolo[1,5-A]pyridin-6-Ylcyclohexyl)butanamide
CID 11554165
3-{6-[2-(2,4-Difluorophenyl)ethyl][1,2,4]triazolo[4,3-A]pyridin-3-Yl}-4-Methylbenzamide
CID 11632560
3-Cyclohexyl-1,8-dimethyl-5-[4-(2-methyl-imidazo[4,5-c]pyridin-1-yl)-phenyl]-6,8-dihydro-1H-pyrazolo[3,4-b][1,4]diazepin-7-one
CID 10027595
N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide
CID 54584803
Phenylalanine derived inhibitor, 5
CID 23647693
Biarylphenylalanine (S)-Fluoropyrrolidide Amide 22
CID 91895715
(1S,2S)-1-(dimethylcarbamoyl)-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxo-1-(4-{[1,2,4]triazolo[1,5-a]pyridin-7-yl}phenyl)propan-2-aminium; 2,2,2-trifluoroacetate
CID 91895716
(1S,2S)-1-(dimethylcarbamoyl)-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxo-1-(4-{pyrazolo[1,5-a]pyrimidin-5-yl}phenyl)propan-2-aminium; 2,2,2-trifluoroacetate
CID 91895717
Biarylphenylalanine (S)-Fluoropyrrolidide Amide 26
CID 91895718
(1S,2S)-1-(dimethylcarbamoyl)-3-[(3S)-3-fluoropyrrolidin-1-yl]-1-(4-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl}phenyl)-3-oxopropan-2-aminium; 2,2,2-trifluoroacetate
CID 91895719

Frequently Asked Questions

What is the IUPAC name of 3,3-diphenyl-1-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3,3-diphenyl-1-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]propan-1-one (CID 44764418) is 3,3-diphenyl-1-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3,3-diphenyl-1-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3,3-diphenyl-1-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]propan-1-one is O=C(CC(c1ccccc1)c1ccccc1)N1CCCC1c1nnc2c(C(F)(F)F)cccn12.
What is the InChIKey of 3,3-diphenyl-1-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]propan-1-one?
The InChIKey is YERKTWXFBICPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N4O/c27-26(28,29)21-13-7-16-33-24(21)30-31-25(33)22-14-8-15-32(22)23(34)17-20(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-7,9-13,16,20,22H,8,14-15,17H2.
What are the key properties of 3,3-diphenyl-1-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]propan-1-one?
3,3-diphenyl-1-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 464.49 g/mol, XLogP of 5.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diphenyl-1-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 44764418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).