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

C17H11BrF4N6 — CID 166549068

IUPACN-(2-bromo-3-fluoro-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)c3F)c3c(F)cccc3n12
InChIInChI=1S/C17H11BrF4N6/c1-8-25-26-17-24-16(13-9(19)3-2-4-10(13)28(8)17)27(7-12(20)21)11-5-6-23-15(18)14(11)22/h2-6,12H,7H2,1H3
InChIKeyNBCJERFMULQXRD-UHFFFAOYSA-N
MW455.21 g/mol
LogP4.42
Rot. Bonds4

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

N-(2-bromo-3-fluoro-4-pyridinyl)-N-(2,2-difluoroethyl)-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 166549068) has the molecular formula C17H11BrF4N6 and a molecular weight of 455.21 g/mol. Its IUPAC name is N-(2-bromo-3-fluoro-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-3-fluoro-4-pyridinyl)-N-(2,2-difluoroethyl)-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
PubChem CID166549068
Molecular FormulaC17H11BrF4N6
Molecular Weight455.21 g/mol
Exact Mass454.02
IUPAC NameN-(2-bromo-3-fluoro-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)c3F)c3c(F)cccc3n12
InChIInChI=1S/C17H11BrF4N6/c1-8-25-26-17-24-16(13-9(19)3-2-4-10(13)28(8)17)27(7-12(20)21)11-5-6-23-15(18)14(11)22/h2-6,12H,7H2,1H3
InChIKeyNBCJERFMULQXRD-UHFFFAOYSA-N
XLogP4.42
TPSA59.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.21
LogP ≤ 54.42
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-3-fluoro-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-3-fluoro-4-pyridinyl)-N-(2,2-difluoroethyl)-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 166549068) is N-(2-bromo-3-fluoro-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-3-fluoro-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-3-fluoro-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)c3F)c3c(F)cccc3n12.
What is the InChIKey of N-(2-bromo-3-fluoro-4-pyridinyl)-N-(2,2-difluoroethyl)-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The InChIKey is NBCJERFMULQXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrF4N6/c1-8-25-26-17-24-16(13-9(19)3-2-4-10(13)28(8)17)27(7-12(20)21)11-5-6-23-15(18)14(11)22/h2-6,12H,7H2,1H3.
What are the key properties of N-(2-bromo-3-fluoro-4-pyridinyl)-N-(2,2-difluoroethyl)-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
N-(2-bromo-3-fluoro-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 455.21 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-3-fluoro-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 166549068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).