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

C17H12BrF3N6 — CID 156537095

IUPACN-(2-bromo-4-pyridinyl)-N-(2,2-difluoroethyl)-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCc1nnc2nc(N(CC(F)F)c3ccnc(Br)c3)c3c(F)cccc3n12
InChIInChI=1S/C17H12BrF3N6/c1-9-24-25-17-23-16(15-11(19)3-2-4-12(15)27(9)17)26(8-14(20)21)10-5-6-22-13(18)7-10/h2-7,14H,8H2,1H3
InChIKeyVHBGQUQSRQPMRY-UHFFFAOYSA-N
MW437.22 g/mol
LogP4.29
Rot. Bonds4

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

N-(2-bromo-4-pyridinyl)-N-(2,2-difluoroethyl)-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 156537095) has the molecular formula C17H12BrF3N6 and a molecular weight of 437.22 g/mol. Its IUPAC name is N-(2-bromo-4-pyridinyl)-N-(2,2-difluoroethyl)-6-fluoro-1-methyl-[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-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
PubChem CID156537095
Molecular FormulaC17H12BrF3N6
Molecular Weight437.22 g/mol
Exact Mass436.03
IUPAC NameN-(2-bromo-4-pyridinyl)-N-(2,2-difluoroethyl)-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCc1nnc2nc(N(CC(F)F)c3ccnc(Br)c3)c3c(F)cccc3n12
InChIInChI=1S/C17H12BrF3N6/c1-9-24-25-17-23-16(15-11(19)3-2-4-12(15)27(9)17)26(8-14(20)21)10-5-6-22-13(18)7-10/h2-7,14H,8H2,1H3
InChIKeyVHBGQUQSRQPMRY-UHFFFAOYSA-N
XLogP4.29
TPSA59.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.22
LogP ≤ 54.29
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-methyl-[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-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 156537095) is N-(2-bromo-4-pyridinyl)-N-(2,2-difluoroethyl)-6-fluoro-1-methyl-[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-methyl-[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-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is Cc1nnc2nc(N(CC(F)F)c3ccnc(Br)c3)c3c(F)cccc3n12.
What is the InChIKey of N-(2-bromo-4-pyridinyl)-N-(2,2-difluoroethyl)-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The InChIKey is VHBGQUQSRQPMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrF3N6/c1-9-24-25-17-23-16(15-11(19)3-2-4-12(15)27(9)17)26(8-14(20)21)10-5-6-22-13(18)7-10/h2-7,14H,8H2,1H3.
What are the key properties of N-(2-bromo-4-pyridinyl)-N-(2,2-difluoroethyl)-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
N-(2-bromo-4-pyridinyl)-N-(2,2-difluoroethyl)-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 437.22 g/mol, XLogP of 4.29, 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-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 156537095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).