1-[2,2-difluoro-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethoxy]-2-methylpropan-2-ol;ethyl 2-[2,2-difluoro-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethoxy]acetate

C38H34F10N6O7 — CID 157183112

IUPAC1-[2,2-difluoro-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethoxy]-2-methylpropan-2-ol;ethyl 2-[2,2-difluoro-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethoxy]acetate
SMILESCC(C)(O)COCC(F)(F)c1nnc2ccc(-c3ccc(OC(F)(F)F)cc3)cn12.CCOC(=O)COCC(F)(F)c1nnc2ccc(-c3ccc(OC(F)(F)F)cc3)cn12
InChIInChI=1S/C19H16F5N3O4.C19H18F5N3O3/c1-2-30-16(28)10-29-11-18(20,21)17-26-25-15-8-5-13(9-27(15)17)12-3-6-14(7-4-12)31-19(22,23)24;1-17(2,28)10-29-11-18(20,21)16-26-25-15-8-5-13(9-27(15)16)12-3-6-14(7-4-12)30-19(22,23)24/h3-9H,2,10-11H2,1H3;3-9,28H,10-11H2,1-2H3
InChIKeyAOUGBOCLXMEAAN-UHFFFAOYSA-N
MW876.70 g/mol
LogP8.14
Rot. Bonds15

About 1-[2,2-difluoro-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethoxy]-2-methylpropan-2-ol;ethyl 2-[2,2-difluoro-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethoxy]acetate

1-[2,2-difluoro-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethoxy]-2-methylpropan-2-ol;ethyl 2-[2,2-difluoro-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethoxy]acetate (PubChem CID 157183112) has the molecular formula C38H34F10N6O7 and a molecular weight of 876.70 g/mol. Its IUPAC name is 1-[2,2-difluoro-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethoxy]-2-methylpropan-2-ol;ethyl 2-[2,2-difluoro-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethoxy]acetate.

Molecular Properties

Compound Name1-[2,2-difluoro-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethoxy]-2-methylpropan-2-ol;ethyl 2-[2,2-difluoro-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethoxy]acetate
PubChem CID157183112
Molecular FormulaC38H34F10N6O7
Molecular Weight876.70 g/mol
Exact Mass876.23
IUPAC Name1-[2,2-difluoro-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethoxy]-2-methylpropan-2-ol;ethyl 2-[2,2-difluoro-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethoxy]acetate
SMILESCC(C)(O)COCC(F)(F)c1nnc2ccc(-c3ccc(OC(F)(F)F)cc3)cn12.CCOC(=O)COCC(F)(F)c1nnc2ccc(-c3ccc(OC(F)(F)F)cc3)cn12
InChIInChI=1S/C19H16F5N3O4.C19H18F5N3O3/c1-2-30-16(28)10-29-11-18(20,21)17-26-25-15-8-5-13(9-27(15)17)12-3-6-14(7-4-12)31-19(22,23)24;1-17(2,28)10-29-11-18(20,21)16-26-25-15-8-5-13(9-27(15)16)12-3-6-14(7-4-12)30-19(22,23)24/h3-9H,2,10-11H2,1H3;3-9,28H,10-11H2,1-2H3
InChIKeyAOUGBOCLXMEAAN-UHFFFAOYSA-N
XLogP8.14
TPSA143.83 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500876.70
LogP ≤ 58.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze 1-[2,2-difluoro-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethoxy]-2-methylpropan-2-ol;ethyl 2-[2,2-difluoro-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethoxy]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1-difluoro-2-methyl-1-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propan-2-ol
CID 50908538
N-[2,2-difluoro-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]benzamide
CID 66849289
2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]acetic acid
CID 66849645
ethyl 2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]acetate
CID 134544072
6-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 66849611
methyl 6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-3-carboxylate
CID 66849944
[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl] acetate
CID 123196877
ethyl 2-[4-[4-(trifluoromethoxy)phenyl]phenyl]acetate
CID 170432744
ethyl (3S)-3-amino-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoate
CID 154815468
4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]phenol
CID 58118934
ethyl 4-oxo-6-[4-(trifluoromethoxy)phenyl]-5H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 165401365
ethyl 3-hydroxy-3-[4-(trifluoromethoxy)phenyl]propanoate
CID 62393974

Frequently Asked Questions

What is the IUPAC name of 1-[2,2-difluoro-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethoxy]-2-methylpropan-2-ol;ethyl 2-[2,2-difluoro-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethoxy]acetate?
The IUPAC name of 1-[2,2-difluoro-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethoxy]-2-methylpropan-2-ol;ethyl 2-[2,2-difluoro-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethoxy]acetate (CID 157183112) is 1-[2,2-difluoro-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethoxy]-2-methylpropan-2-ol;ethyl 2-[2,2-difluoro-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethoxy]acetate.
What is the SMILES notation for 1-[2,2-difluoro-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethoxy]-2-methylpropan-2-ol;ethyl 2-[2,2-difluoro-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethoxy]acetate?
The canonical SMILES for 1-[2,2-difluoro-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethoxy]-2-methylpropan-2-ol;ethyl 2-[2,2-difluoro-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethoxy]acetate is CC(C)(O)COCC(F)(F)c1nnc2ccc(-c3ccc(OC(F)(F)F)cc3)cn12.CCOC(=O)COCC(F)(F)c1nnc2ccc(-c3ccc(OC(F)(F)F)cc3)cn12.
What is the InChIKey of 1-[2,2-difluoro-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethoxy]-2-methylpropan-2-ol;ethyl 2-[2,2-difluoro-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethoxy]acetate?
The InChIKey is AOUGBOCLXMEAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F5N3O4.C19H18F5N3O3/c1-2-30-16(28)10-29-11-18(20,21)17-26-25-15-8-5-13(9-27(15)17)12-3-6-14(7-4-12)31-19(22,23)24;1-17(2,28)10-29-11-18(20,21)16-26-25-15-8-5-13(9-27(15)16)12-3-6-14(7-4-12)30-19(22,23)24/h3-9H,2,10-11H2,1H3;3-9,28H,10-11H2,1-2H3.
What are the key properties of 1-[2,2-difluoro-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethoxy]-2-methylpropan-2-ol;ethyl 2-[2,2-difluoro-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethoxy]acetate?
1-[2,2-difluoro-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethoxy]-2-methylpropan-2-ol;ethyl 2-[2,2-difluoro-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethoxy]acetate has a molecular weight of 876.70 g/mol, XLogP of 8.14, 15 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2-difluoro-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethoxy]-2-methylpropan-2-ol;ethyl 2-[2,2-difluoro-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethoxy]acetate is sourced from PubChem (CID 157183112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).