1-[3-[3-chloro-4-(2-fluoro-6-methoxyphenyl)-5-(2,2,2-trifluoroethoxy)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one

C23H19ClF4N4O3 — CID 156514401

IUPAC1-[3-[3-chloro-4-(2-fluoro-6-methoxyphenyl)-5-(2,2,2-trifluoroethoxy)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCn2c(nnc2-c2cc(Cl)c(-c3c(F)cccc3OC)c(OCC(F)(F)F)c2)C1
InChIInChI=1S/C23H19ClF4N4O3/c1-3-19(33)31-7-8-32-18(11-31)29-30-22(32)13-9-14(24)20(17(10-13)35-12-23(26,27)28)21-15(25)5-4-6-16(21)34-2/h3-6,9-10H,1,7-8,11-12H2,2H3
InChIKeyQSAVOBKKNJJRPJ-UHFFFAOYSA-N
MW510.88 g/mol
LogP4.88
Rot. Bonds6

About 1-[3-[3-chloro-4-(2-fluoro-6-methoxyphenyl)-5-(2,2,2-trifluoroethoxy)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one

1-[3-[3-chloro-4-(2-fluoro-6-methoxyphenyl)-5-(2,2,2-trifluoroethoxy)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one (PubChem CID 156514401) has the molecular formula C23H19ClF4N4O3 and a molecular weight of 510.88 g/mol. Its IUPAC name is 1-[3-[3-chloro-4-(2-fluoro-6-methoxyphenyl)-5-(2,2,2-trifluoroethoxy)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[3-chloro-4-(2-fluoro-6-methoxyphenyl)-5-(2,2,2-trifluoroethoxy)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one
PubChem CID156514401
Molecular FormulaC23H19ClF4N4O3
Molecular Weight510.88 g/mol
Exact Mass510.11
IUPAC Name1-[3-[3-chloro-4-(2-fluoro-6-methoxyphenyl)-5-(2,2,2-trifluoroethoxy)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCn2c(nnc2-c2cc(Cl)c(-c3c(F)cccc3OC)c(OCC(F)(F)F)c2)C1
InChIInChI=1S/C23H19ClF4N4O3/c1-3-19(33)31-7-8-32-18(11-31)29-30-22(32)13-9-14(24)20(17(10-13)35-12-23(26,27)28)21-15(25)5-4-6-16(21)34-2/h3-6,9-10H,1,7-8,11-12H2,2H3
InChIKeyQSAVOBKKNJJRPJ-UHFFFAOYSA-N
XLogP4.88
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.88
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-chloro-4-(2-fluoro-6-methoxyphenyl)-5-(2,2,2-trifluoroethoxy)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[3-chloro-4-(2-fluoro-6-methoxyphenyl)-5-(2,2,2-trifluoroethoxy)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one (CID 156514401) is 1-[3-[3-chloro-4-(2-fluoro-6-methoxyphenyl)-5-(2,2,2-trifluoroethoxy)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[3-chloro-4-(2-fluoro-6-methoxyphenyl)-5-(2,2,2-trifluoroethoxy)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[3-chloro-4-(2-fluoro-6-methoxyphenyl)-5-(2,2,2-trifluoroethoxy)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one is C=CC(=O)N1CCn2c(nnc2-c2cc(Cl)c(-c3c(F)cccc3OC)c(OCC(F)(F)F)c2)C1.
What is the InChIKey of 1-[3-[3-chloro-4-(2-fluoro-6-methoxyphenyl)-5-(2,2,2-trifluoroethoxy)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one?
The InChIKey is QSAVOBKKNJJRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF4N4O3/c1-3-19(33)31-7-8-32-18(11-31)29-30-22(32)13-9-14(24)20(17(10-13)35-12-23(26,27)28)21-15(25)5-4-6-16(21)34-2/h3-6,9-10H,1,7-8,11-12H2,2H3.
What are the key properties of 1-[3-[3-chloro-4-(2-fluoro-6-methoxyphenyl)-5-(2,2,2-trifluoroethoxy)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one?
1-[3-[3-chloro-4-(2-fluoro-6-methoxyphenyl)-5-(2,2,2-trifluoroethoxy)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one has a molecular weight of 510.88 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-chloro-4-(2-fluoro-6-methoxyphenyl)-5-(2,2,2-trifluoroethoxy)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one is sourced from PubChem (CID 156514401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).