(E)-3-(4-methoxyphenyl)-1-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one

C21H19F3N4O2 — CID 44764872

IUPAC(E)-3-(4-methoxyphenyl)-1-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2CCCC2c2nnc3c(C(F)(F)F)cccn23)cc1
InChIInChI=1S/C21H19F3N4O2/c1-30-15-9-6-14(7-10-15)8-11-18(29)27-12-3-5-17(27)20-26-25-19-16(21(22,23)24)4-2-13-28(19)20/h2,4,6-11,13,17H,3,5,12H2,1H3/b11-8+
InChIKeyKLMPWFDROXBQDW-DHZHZOJOSA-N
MW416.40 g/mol
LogP4.13
Rot. Bonds4

About (E)-3-(4-methoxyphenyl)-1-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one

(E)-3-(4-methoxyphenyl)-1-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 44764872) has the molecular formula C21H19F3N4O2 and a molecular weight of 416.40 g/mol. Its IUPAC name is (E)-3-(4-methoxyphenyl)-1-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-methoxyphenyl)-1-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID44764872
Molecular FormulaC21H19F3N4O2
Molecular Weight416.40 g/mol
Exact Mass416.15
IUPAC Name(E)-3-(4-methoxyphenyl)-1-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2CCCC2c2nnc3c(C(F)(F)F)cccn23)cc1
InChIInChI=1S/C21H19F3N4O2/c1-30-15-9-6-14(7-10-15)8-11-18(29)27-12-3-5-17(27)20-26-25-19-16(21(22,23)24)4-2-13-28(19)20/h2,4,6-11,13,17H,3,5,12H2,1H3/b11-8+
InChIKeyKLMPWFDROXBQDW-DHZHZOJOSA-N
XLogP4.13
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-(4-methoxyphenyl)-1-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one with MolForge

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Related Compounds

GS-458967
CID 58118983
N-[(3S)-1-[3-(2-methoxyphenyl)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]-N,2-dimethylpropanamide
CID 168282980
N-[(3S)-1-[3-(2-methoxyphenyl)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]-N,2,2-trimethylpropanamide
CID 168291872
2-(3,4-dimethylphenoxy)-N-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]acetamide
CID 7711146
7-(difluoromethyl)-5-(4-methoxyphenyl)-3-[(2-methyl-1H-imidazol-1-yl)carbonyl]pyrazolo[1,5-a]pyrimidine
CID 1259791
7-(difluoromethyl)-5-(4-methoxyphenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 2168994
5-(4-Methoxyphenyl)-2-(1-pyrrolidinylcarbonyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 1111004
6-[4-(Difluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 66849571
3-(Difluoromethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine
CID 66849729
[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone
CID 86303514
6-[2-Methyl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 87178530
6-[4-(Trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine
CID 87178559

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methoxyphenyl)-1-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-methoxyphenyl)-1-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 44764872) is (E)-3-(4-methoxyphenyl)-1-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-methoxyphenyl)-1-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-methoxyphenyl)-1-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one is COc1ccc(/C=C/C(=O)N2CCCC2c2nnc3c(C(F)(F)F)cccn23)cc1.
What is the InChIKey of (E)-3-(4-methoxyphenyl)-1-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is KLMPWFDROXBQDW-DHZHZOJOSA-N. The full InChI is InChI=1S/C21H19F3N4O2/c1-30-15-9-6-14(7-10-15)8-11-18(29)27-12-3-5-17(27)20-26-25-19-16(21(22,23)24)4-2-13-28(19)20/h2,4,6-11,13,17H,3,5,12H2,1H3/b11-8+.
What are the key properties of (E)-3-(4-methoxyphenyl)-1-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one?
(E)-3-(4-methoxyphenyl)-1-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 416.40 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methoxyphenyl)-1-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 44764872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).