N-(2,2-difluoroethyl)-6-fluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

C23H17F4N5 — CID 156536328

IUPACN-(2,2-difluoroethyl)-6-fluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCC1(C#Cc2cc(F)cc(N(CC(F)F)c3nc4nncn4c4cccc(F)c34)c2)CC1
InChIInChI=1S/C23H17F4N5/c1-23(7-8-23)6-5-14-9-15(24)11-16(10-14)31(12-19(26)27)21-20-17(25)3-2-4-18(20)32-13-28-30-22(32)29-21/h2-4,9-11,13,19H,7-8,12H2,1H3
InChIKeyRVYBZFSQSXBPPC-UHFFFAOYSA-N
MW439.42 g/mol
LogP5.11
Rot. Bonds4

About N-(2,2-difluoroethyl)-6-fluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

N-(2,2-difluoroethyl)-6-fluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 156536328) has the molecular formula C23H17F4N5 and a molecular weight of 439.42 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-6-fluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-6-fluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
PubChem CID156536328
Molecular FormulaC23H17F4N5
Molecular Weight439.42 g/mol
Exact Mass439.14
IUPAC NameN-(2,2-difluoroethyl)-6-fluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCC1(C#Cc2cc(F)cc(N(CC(F)F)c3nc4nncn4c4cccc(F)c34)c2)CC1
InChIInChI=1S/C23H17F4N5/c1-23(7-8-23)6-5-14-9-15(24)11-16(10-14)31(12-19(26)27)21-20-17(25)3-2-4-18(20)32-13-28-30-22(32)29-21/h2-4,9-11,13,19H,7-8,12H2,1H3
InChIKeyRVYBZFSQSXBPPC-UHFFFAOYSA-N
XLogP5.11
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.42
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-6-fluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The IUPAC name of N-(2,2-difluoroethyl)-6-fluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 156536328) is N-(2,2-difluoroethyl)-6-fluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.
What is the SMILES notation for N-(2,2-difluoroethyl)-6-fluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The canonical SMILES for N-(2,2-difluoroethyl)-6-fluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is CC1(C#Cc2cc(F)cc(N(CC(F)F)c3nc4nncn4c4cccc(F)c34)c2)CC1.
What is the InChIKey of N-(2,2-difluoroethyl)-6-fluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The InChIKey is RVYBZFSQSXBPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F4N5/c1-23(7-8-23)6-5-14-9-15(24)11-16(10-14)31(12-19(26)27)21-20-17(25)3-2-4-18(20)32-13-28-30-22(32)29-21/h2-4,9-11,13,19H,7-8,12H2,1H3.
What are the key properties of N-(2,2-difluoroethyl)-6-fluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
N-(2,2-difluoroethyl)-6-fluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 439.42 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-6-fluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 156536328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).