8-chloro-7-fluoro-N-methyl-N-[3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

C23H15ClF4N6O — CID 156536800

IUPAC8-chloro-7-fluoro-N-methyl-N-[3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCN(c1cccc(-c2ccc(OCC(F)(F)F)nc2)c1)c1nc2nncn2c2cc(Cl)c(F)cc12
InChIInChI=1S/C23H15ClF4N6O/c1-33(21-16-8-18(25)17(24)9-19(16)34-12-30-32-22(34)31-21)15-4-2-3-13(7-15)14-5-6-20(29-10-14)35-11-23(26,27)28/h2-10,12H,11H2,1H3
InChIKeyWOCVLYUJENZGHF-UHFFFAOYSA-N
MW502.86 g/mol
LogP5.84
Rot. Bonds5

About 8-chloro-7-fluoro-N-methyl-N-[3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

8-chloro-7-fluoro-N-methyl-N-[3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 156536800) has the molecular formula C23H15ClF4N6O and a molecular weight of 502.86 g/mol. Its IUPAC name is 8-chloro-7-fluoro-N-methyl-N-[3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

Molecular Properties

Compound Name8-chloro-7-fluoro-N-methyl-N-[3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
PubChem CID156536800
Molecular FormulaC23H15ClF4N6O
Molecular Weight502.86 g/mol
Exact Mass502.09
IUPAC Name8-chloro-7-fluoro-N-methyl-N-[3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCN(c1cccc(-c2ccc(OCC(F)(F)F)nc2)c1)c1nc2nncn2c2cc(Cl)c(F)cc12
InChIInChI=1S/C23H15ClF4N6O/c1-33(21-16-8-18(25)17(24)9-19(16)34-12-30-32-22(34)31-21)15-4-2-3-13(7-15)14-5-6-20(29-10-14)35-11-23(26,27)28/h2-10,12H,11H2,1H3
InChIKeyWOCVLYUJENZGHF-UHFFFAOYSA-N
XLogP5.84
TPSA68.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.86
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-7-fluoro-N-methyl-N-[3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The IUPAC name of 8-chloro-7-fluoro-N-methyl-N-[3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 156536800) is 8-chloro-7-fluoro-N-methyl-N-[3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.
What is the SMILES notation for 8-chloro-7-fluoro-N-methyl-N-[3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The canonical SMILES for 8-chloro-7-fluoro-N-methyl-N-[3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is CN(c1cccc(-c2ccc(OCC(F)(F)F)nc2)c1)c1nc2nncn2c2cc(Cl)c(F)cc12.
What is the InChIKey of 8-chloro-7-fluoro-N-methyl-N-[3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The InChIKey is WOCVLYUJENZGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClF4N6O/c1-33(21-16-8-18(25)17(24)9-19(16)34-12-30-32-22(34)31-21)15-4-2-3-13(7-15)14-5-6-20(29-10-14)35-11-23(26,27)28/h2-10,12H,11H2,1H3.
What are the key properties of 8-chloro-7-fluoro-N-methyl-N-[3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
8-chloro-7-fluoro-N-methyl-N-[3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 502.86 g/mol, XLogP of 5.84, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-7-fluoro-N-methyl-N-[3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 156536800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).