8-chloro-N-[3-(3-cyclopropyl-3-methylbutyl)-5-fluorophenyl]-N-(2,2-difluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

C25H25ClF3N5 — CID 156557440

IUPAC8-chloro-N-[3-(3-cyclopropyl-3-methylbutyl)-5-fluorophenyl]-N-(2,2-difluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCC(C)(CCc1cc(F)cc(N(CC(F)F)c2nc3nncn3c3cc(Cl)ccc23)c1)C1CC1
InChIInChI=1S/C25H25ClF3N5/c1-25(2,16-3-4-16)8-7-15-9-18(27)12-19(10-15)33(13-22(28)29)23-20-6-5-17(26)11-21(20)34-14-30-32-24(34)31-23/h5-6,9-12,14,16,22H,3-4,7-8,13H2,1-2H3
InChIKeyYFWVNDZUVSXGFA-UHFFFAOYSA-N
MW487.96 g/mol
LogP6.84
Rot. Bonds8

About 8-chloro-N-[3-(3-cyclopropyl-3-methylbutyl)-5-fluorophenyl]-N-(2,2-difluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

8-chloro-N-[3-(3-cyclopropyl-3-methylbutyl)-5-fluorophenyl]-N-(2,2-difluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 156557440) has the molecular formula C25H25ClF3N5 and a molecular weight of 487.96 g/mol. Its IUPAC name is 8-chloro-N-[3-(3-cyclopropyl-3-methylbutyl)-5-fluorophenyl]-N-(2,2-difluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

Molecular Properties

Compound Name8-chloro-N-[3-(3-cyclopropyl-3-methylbutyl)-5-fluorophenyl]-N-(2,2-difluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
PubChem CID156557440
Molecular FormulaC25H25ClF3N5
Molecular Weight487.96 g/mol
Exact Mass487.18
IUPAC Name8-chloro-N-[3-(3-cyclopropyl-3-methylbutyl)-5-fluorophenyl]-N-(2,2-difluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCC(C)(CCc1cc(F)cc(N(CC(F)F)c2nc3nncn3c3cc(Cl)ccc23)c1)C1CC1
InChIInChI=1S/C25H25ClF3N5/c1-25(2,16-3-4-16)8-7-15-9-18(27)12-19(10-15)33(13-22(28)29)23-20-6-5-17(26)11-21(20)34-14-30-32-24(34)31-23/h5-6,9-12,14,16,22H,3-4,7-8,13H2,1-2H3
InChIKeyYFWVNDZUVSXGFA-UHFFFAOYSA-N
XLogP6.84
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.96
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-[3-(3-cyclopropyl-3-methylbutyl)-5-fluorophenyl]-N-(2,2-difluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The IUPAC name of 8-chloro-N-[3-(3-cyclopropyl-3-methylbutyl)-5-fluorophenyl]-N-(2,2-difluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 156557440) is 8-chloro-N-[3-(3-cyclopropyl-3-methylbutyl)-5-fluorophenyl]-N-(2,2-difluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.
What is the SMILES notation for 8-chloro-N-[3-(3-cyclopropyl-3-methylbutyl)-5-fluorophenyl]-N-(2,2-difluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The canonical SMILES for 8-chloro-N-[3-(3-cyclopropyl-3-methylbutyl)-5-fluorophenyl]-N-(2,2-difluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is CC(C)(CCc1cc(F)cc(N(CC(F)F)c2nc3nncn3c3cc(Cl)ccc23)c1)C1CC1.
What is the InChIKey of 8-chloro-N-[3-(3-cyclopropyl-3-methylbutyl)-5-fluorophenyl]-N-(2,2-difluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The InChIKey is YFWVNDZUVSXGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF3N5/c1-25(2,16-3-4-16)8-7-15-9-18(27)12-19(10-15)33(13-22(28)29)23-20-6-5-17(26)11-21(20)34-14-30-32-24(34)31-23/h5-6,9-12,14,16,22H,3-4,7-8,13H2,1-2H3.
What are the key properties of 8-chloro-N-[3-(3-cyclopropyl-3-methylbutyl)-5-fluorophenyl]-N-(2,2-difluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
8-chloro-N-[3-(3-cyclopropyl-3-methylbutyl)-5-fluorophenyl]-N-(2,2-difluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 487.96 g/mol, XLogP of 6.84, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N-[3-(3-cyclopropyl-3-methylbutyl)-5-fluorophenyl]-N-(2,2-difluoroethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 156557440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).