1,2-bis[1-[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrrolidin-2-yl]ethane-1,2-diol

C36H34F6N10O2 — CID 90982538

IUPAC1,2-bis[1-[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrrolidin-2-yl]ethane-1,2-diol
SMILESOC(C(O)C1CCCN1c1cccc2nc(Nc3ccc(C(F)(F)F)cc3)nn12)C1CCCN1c1cccc2nc(Nc3ccc(C(F)(F)F)cc3)nn12
InChIInChI=1S/C36H34F6N10O2/c37-35(38,39)21-11-15-23(16-12-21)43-33-45-27-7-1-9-29(51(27)47-33)49-19-3-5-25(49)31(53)32(54)26-6-4-20-50(26)30-10-2-8-28-46-34(48-52(28)30)44-24-17-13-22(14-18-24)36(40,41)42/h1-2,7-18,25-26,31-32,53-54H,3-6,19-20H2,(H,43,47)(H,44,48)
InChIKeyGFTCLMCSGSETOL-UHFFFAOYSA-N
MW752.72 g/mol
LogP6.66
Rot. Bonds9

About 1,2-bis[1-[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrrolidin-2-yl]ethane-1,2-diol

1,2-bis[1-[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrrolidin-2-yl]ethane-1,2-diol (PubChem CID 90982538) has the molecular formula C36H34F6N10O2 and a molecular weight of 752.72 g/mol. Its IUPAC name is 1,2-bis[1-[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrrolidin-2-yl]ethane-1,2-diol.

Molecular Properties

Compound Name1,2-bis[1-[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrrolidin-2-yl]ethane-1,2-diol
PubChem CID90982538
Molecular FormulaC36H34F6N10O2
Molecular Weight752.72 g/mol
Exact Mass752.28
IUPAC Name1,2-bis[1-[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrrolidin-2-yl]ethane-1,2-diol
SMILESOC(C(O)C1CCCN1c1cccc2nc(Nc3ccc(C(F)(F)F)cc3)nn12)C1CCCN1c1cccc2nc(Nc3ccc(C(F)(F)F)cc3)nn12
InChIInChI=1S/C36H34F6N10O2/c37-35(38,39)21-11-15-23(16-12-21)43-33-45-27-7-1-9-29(51(27)47-33)49-19-3-5-25(49)31(53)32(54)26-6-4-20-50(26)30-10-2-8-28-46-34(48-52(28)30)44-24-17-13-22(14-18-24)36(40,41)42/h1-2,7-18,25-26,31-32,53-54H,3-6,19-20H2,(H,43,47)(H,44,48)
InChIKeyGFTCLMCSGSETOL-UHFFFAOYSA-N
XLogP6.66
TPSA131.38 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500752.72
LogP ≤ 56.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Related Compounds

trans-(1S,3S)-3-[[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]cyclopentan-1-ol
CID 67294213
[(1S,2S)-2-[[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]cyclohexyl]methanol
CID 71179695
[(1S,2R)-2-[[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]cyclohexyl]methanol
CID 67293945
5-[(3S)-piperidin-3-yl]oxy-N-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 59276200
5-(2-aminoethoxy)-N-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 67293414
N-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 59186438
tert-butyl 3-[[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]oxy]piperidine-1-carboxylate
CID 68587043
ethyl 4-[[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]cyclohexane-1-carboxylate;2-[4-[[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]cyclohexyl]propan-2-ol
CID 121282014
2-N,4-N,6-N-tris[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine
CID 154659659
5-[2-(1-methoxyethyl)-3H-benzimidazol-5-yl]-N-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 59276660
4-N-(5-imidazol-1-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)benzene-1,4-diamine
CID 110455135
6-[[5-(4-hydroxypiperidin-1-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3,3-dimethyl-1H-indol-2-one
CID 46184715

Frequently Asked Questions

What is the IUPAC name of 1,2-bis[1-[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrrolidin-2-yl]ethane-1,2-diol?
The IUPAC name of 1,2-bis[1-[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrrolidin-2-yl]ethane-1,2-diol (CID 90982538) is 1,2-bis[1-[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrrolidin-2-yl]ethane-1,2-diol.
What is the SMILES notation for 1,2-bis[1-[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrrolidin-2-yl]ethane-1,2-diol?
The canonical SMILES for 1,2-bis[1-[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrrolidin-2-yl]ethane-1,2-diol is OC(C(O)C1CCCN1c1cccc2nc(Nc3ccc(C(F)(F)F)cc3)nn12)C1CCCN1c1cccc2nc(Nc3ccc(C(F)(F)F)cc3)nn12.
What is the InChIKey of 1,2-bis[1-[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrrolidin-2-yl]ethane-1,2-diol?
The InChIKey is GFTCLMCSGSETOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34F6N10O2/c37-35(38,39)21-11-15-23(16-12-21)43-33-45-27-7-1-9-29(51(27)47-33)49-19-3-5-25(49)31(53)32(54)26-6-4-20-50(26)30-10-2-8-28-46-34(48-52(28)30)44-24-17-13-22(14-18-24)36(40,41)42/h1-2,7-18,25-26,31-32,53-54H,3-6,19-20H2,(H,43,47)(H,44,48).
What are the key properties of 1,2-bis[1-[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrrolidin-2-yl]ethane-1,2-diol?
1,2-bis[1-[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrrolidin-2-yl]ethane-1,2-diol has a molecular weight of 752.72 g/mol, XLogP of 6.66, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis[1-[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrrolidin-2-yl]ethane-1,2-diol is sourced from PubChem (CID 90982538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).