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

C23H17ClF2N6 — CID 175790078

IUPAC1-chloro-N-[6-[4-(1,1-difluoroethyl)phenyl]-2-pyridinyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCN(c1cccc(-c2ccc(C(C)(F)F)cc2)n1)c1nc2nnc(Cl)n2c2ccccc12
InChIInChI=1S/C23H17ClF2N6/c1-23(25,26)15-12-10-14(11-13-15)17-7-5-9-19(27-17)31(2)20-16-6-3-4-8-18(16)32-21(24)29-30-22(32)28-20/h3-13H,1-2H3
InChIKeyBWHXIVWQXOMFOT-UHFFFAOYSA-N
MW450.88 g/mol
LogP5.87
Rot. Bonds4

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

1-chloro-N-[6-[4-(1,1-difluoroethyl)phenyl]-2-pyridinyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 175790078) has the molecular formula C23H17ClF2N6 and a molecular weight of 450.88 g/mol. Its IUPAC name is 1-chloro-N-[6-[4-(1,1-difluoroethyl)phenyl]-2-pyridinyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

Molecular Properties

Compound Name1-chloro-N-[6-[4-(1,1-difluoroethyl)phenyl]-2-pyridinyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
PubChem CID175790078
Molecular FormulaC23H17ClF2N6
Molecular Weight450.88 g/mol
Exact Mass450.12
IUPAC Name1-chloro-N-[6-[4-(1,1-difluoroethyl)phenyl]-2-pyridinyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCN(c1cccc(-c2ccc(C(C)(F)F)cc2)n1)c1nc2nnc(Cl)n2c2ccccc12
InChIInChI=1S/C23H17ClF2N6/c1-23(25,26)15-12-10-14(11-13-15)17-7-5-9-19(27-17)31(2)20-16-6-3-4-8-18(16)32-21(24)29-30-22(32)28-20/h3-13H,1-2H3
InChIKeyBWHXIVWQXOMFOT-UHFFFAOYSA-N
XLogP5.87
TPSA59.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.88
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-[6-[4-(1,1-difluoroethyl)phenyl]-2-pyridinyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The IUPAC name of 1-chloro-N-[6-[4-(1,1-difluoroethyl)phenyl]-2-pyridinyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 175790078) is 1-chloro-N-[6-[4-(1,1-difluoroethyl)phenyl]-2-pyridinyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.
What is the SMILES notation for 1-chloro-N-[6-[4-(1,1-difluoroethyl)phenyl]-2-pyridinyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The canonical SMILES for 1-chloro-N-[6-[4-(1,1-difluoroethyl)phenyl]-2-pyridinyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is CN(c1cccc(-c2ccc(C(C)(F)F)cc2)n1)c1nc2nnc(Cl)n2c2ccccc12.
What is the InChIKey of 1-chloro-N-[6-[4-(1,1-difluoroethyl)phenyl]-2-pyridinyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The InChIKey is BWHXIVWQXOMFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF2N6/c1-23(25,26)15-12-10-14(11-13-15)17-7-5-9-19(27-17)31(2)20-16-6-3-4-8-18(16)32-21(24)29-30-22(32)28-20/h3-13H,1-2H3.
What are the key properties of 1-chloro-N-[6-[4-(1,1-difluoroethyl)phenyl]-2-pyridinyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
1-chloro-N-[6-[4-(1,1-difluoroethyl)phenyl]-2-pyridinyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 450.88 g/mol, XLogP of 5.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-[6-[4-(1,1-difluoroethyl)phenyl]-2-pyridinyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 175790078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).