8-chloro-N-[3-[6-(difluoromethyl)-3-pyridinyl]phenyl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

C22H14ClF3N6 — CID 156538016

IUPAC8-chloro-N-[3-[6-(difluoromethyl)-3-pyridinyl]phenyl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCN(c1cccc(-c2ccc(C(F)F)nc2)c1)c1nc2nncn2c2cc(Cl)c(F)cc12
InChIInChI=1S/C22H14ClF3N6/c1-31(14-4-2-3-12(7-14)13-5-6-18(20(25)26)27-10-13)21-15-8-17(24)16(23)9-19(15)32-11-28-30-22(32)29-21/h2-11,20H,1H3
InChIKeyWGSYIABPVFKEIX-UHFFFAOYSA-N
MW454.84 g/mol
LogP5.84
Rot. Bonds4

About 8-chloro-N-[3-[6-(difluoromethyl)-3-pyridinyl]phenyl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

8-chloro-N-[3-[6-(difluoromethyl)-3-pyridinyl]phenyl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 156538016) has the molecular formula C22H14ClF3N6 and a molecular weight of 454.84 g/mol. Its IUPAC name is 8-chloro-N-[3-[6-(difluoromethyl)-3-pyridinyl]phenyl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

Molecular Properties

Compound Name8-chloro-N-[3-[6-(difluoromethyl)-3-pyridinyl]phenyl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
PubChem CID156538016
Molecular FormulaC22H14ClF3N6
Molecular Weight454.84 g/mol
Exact Mass454.09
IUPAC Name8-chloro-N-[3-[6-(difluoromethyl)-3-pyridinyl]phenyl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCN(c1cccc(-c2ccc(C(F)F)nc2)c1)c1nc2nncn2c2cc(Cl)c(F)cc12
InChIInChI=1S/C22H14ClF3N6/c1-31(14-4-2-3-12(7-14)13-5-6-18(20(25)26)27-10-13)21-15-8-17(24)16(23)9-19(15)32-11-28-30-22(32)29-21/h2-11,20H,1H3
InChIKeyWGSYIABPVFKEIX-UHFFFAOYSA-N
XLogP5.84
TPSA59.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.84
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-[3-[6-(difluoromethyl)-3-pyridinyl]phenyl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The IUPAC name of 8-chloro-N-[3-[6-(difluoromethyl)-3-pyridinyl]phenyl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 156538016) is 8-chloro-N-[3-[6-(difluoromethyl)-3-pyridinyl]phenyl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.
What is the SMILES notation for 8-chloro-N-[3-[6-(difluoromethyl)-3-pyridinyl]phenyl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The canonical SMILES for 8-chloro-N-[3-[6-(difluoromethyl)-3-pyridinyl]phenyl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is CN(c1cccc(-c2ccc(C(F)F)nc2)c1)c1nc2nncn2c2cc(Cl)c(F)cc12.
What is the InChIKey of 8-chloro-N-[3-[6-(difluoromethyl)-3-pyridinyl]phenyl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The InChIKey is WGSYIABPVFKEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF3N6/c1-31(14-4-2-3-12(7-14)13-5-6-18(20(25)26)27-10-13)21-15-8-17(24)16(23)9-19(15)32-11-28-30-22(32)29-21/h2-11,20H,1H3.
What are the key properties of 8-chloro-N-[3-[6-(difluoromethyl)-3-pyridinyl]phenyl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
8-chloro-N-[3-[6-(difluoromethyl)-3-pyridinyl]phenyl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 454.84 g/mol, XLogP of 5.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N-[3-[6-(difluoromethyl)-3-pyridinyl]phenyl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 156538016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).