N-(2-bromo-4-pyridinyl)-N-(2,2-difluoroethyl)-6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

C16H10BrF3N6 — CID 156537054

IUPACN-(2-bromo-4-pyridinyl)-N-(2,2-difluoroethyl)-6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESFc1cccc2c1c(N(CC(F)F)c1ccnc(Br)c1)nc1nncn12
InChIInChI=1S/C16H10BrF3N6/c17-12-6-9(4-5-21-12)25(7-13(19)20)15-14-10(18)2-1-3-11(14)26-8-22-24-16(26)23-15/h1-6,8,13H,7H2
InChIKeyZADOOKBCVVPORK-UHFFFAOYSA-N
MW423.20 g/mol
LogP3.98
Rot. Bonds4

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

N-(2-bromo-4-pyridinyl)-N-(2,2-difluoroethyl)-6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 156537054) has the molecular formula C16H10BrF3N6 and a molecular weight of 423.20 g/mol. Its IUPAC name is N-(2-bromo-4-pyridinyl)-N-(2,2-difluoroethyl)-6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

Molecular Properties

Compound NameN-(2-bromo-4-pyridinyl)-N-(2,2-difluoroethyl)-6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
PubChem CID156537054
Molecular FormulaC16H10BrF3N6
Molecular Weight423.20 g/mol
Exact Mass422.01
IUPAC NameN-(2-bromo-4-pyridinyl)-N-(2,2-difluoroethyl)-6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESFc1cccc2c1c(N(CC(F)F)c1ccnc(Br)c1)nc1nncn12
InChIInChI=1S/C16H10BrF3N6/c17-12-6-9(4-5-21-12)25(7-13(19)20)15-14-10(18)2-1-3-11(14)26-8-22-24-16(26)23-15/h1-6,8,13H,7H2
InChIKeyZADOOKBCVVPORK-UHFFFAOYSA-N
XLogP3.98
TPSA59.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.20
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-pyridinyl)-N-(2,2-difluoroethyl)-6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The IUPAC name of N-(2-bromo-4-pyridinyl)-N-(2,2-difluoroethyl)-6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 156537054) is N-(2-bromo-4-pyridinyl)-N-(2,2-difluoroethyl)-6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.
What is the SMILES notation for N-(2-bromo-4-pyridinyl)-N-(2,2-difluoroethyl)-6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The canonical SMILES for N-(2-bromo-4-pyridinyl)-N-(2,2-difluoroethyl)-6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is Fc1cccc2c1c(N(CC(F)F)c1ccnc(Br)c1)nc1nncn12.
What is the InChIKey of N-(2-bromo-4-pyridinyl)-N-(2,2-difluoroethyl)-6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The InChIKey is ZADOOKBCVVPORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrF3N6/c17-12-6-9(4-5-21-12)25(7-13(19)20)15-14-10(18)2-1-3-11(14)26-8-22-24-16(26)23-15/h1-6,8,13H,7H2.
What are the key properties of N-(2-bromo-4-pyridinyl)-N-(2,2-difluoroethyl)-6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
N-(2-bromo-4-pyridinyl)-N-(2,2-difluoroethyl)-6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 423.20 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-pyridinyl)-N-(2,2-difluoroethyl)-6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 156537054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).