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

C23H16ClF3N6 — CID 156536909

IUPAC8-chloro-N-[3-[6-(1,1-difluoroethyl)-3-pyridinyl]phenyl]-6-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCN(c1cccc(-c2ccc(C(C)(F)F)nc2)c1)c1nc2nncn2c2cc(Cl)cc(F)c12
InChIInChI=1S/C23H16ClF3N6/c1-23(26,27)19-7-6-14(11-28-19)13-4-3-5-16(8-13)32(2)21-20-17(25)9-15(24)10-18(20)33-12-29-31-22(33)30-21/h3-12H,1-2H3
InChIKeyPGZBRDAKXDGDBG-UHFFFAOYSA-N
MW468.87 g/mol
LogP6.01
Rot. Bonds4

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

8-chloro-N-[3-[6-(1,1-difluoroethyl)-3-pyridinyl]phenyl]-6-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 156536909) has the molecular formula C23H16ClF3N6 and a molecular weight of 468.87 g/mol. Its IUPAC name is 8-chloro-N-[3-[6-(1,1-difluoroethyl)-3-pyridinyl]phenyl]-6-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

Molecular Properties

Compound Name8-chloro-N-[3-[6-(1,1-difluoroethyl)-3-pyridinyl]phenyl]-6-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
PubChem CID156536909
Molecular FormulaC23H16ClF3N6
Molecular Weight468.87 g/mol
Exact Mass468.11
IUPAC Name8-chloro-N-[3-[6-(1,1-difluoroethyl)-3-pyridinyl]phenyl]-6-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCN(c1cccc(-c2ccc(C(C)(F)F)nc2)c1)c1nc2nncn2c2cc(Cl)cc(F)c12
InChIInChI=1S/C23H16ClF3N6/c1-23(26,27)19-7-6-14(11-28-19)13-4-3-5-16(8-13)32(2)21-20-17(25)9-15(24)10-18(20)33-12-29-31-22(33)30-21/h3-12H,1-2H3
InChIKeyPGZBRDAKXDGDBG-UHFFFAOYSA-N
XLogP6.01
TPSA59.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.87
LogP ≤ 56.01
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-(1,1-difluoroethyl)-3-pyridinyl]phenyl]-6-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The IUPAC name of 8-chloro-N-[3-[6-(1,1-difluoroethyl)-3-pyridinyl]phenyl]-6-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 156536909) is 8-chloro-N-[3-[6-(1,1-difluoroethyl)-3-pyridinyl]phenyl]-6-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.
What is the SMILES notation for 8-chloro-N-[3-[6-(1,1-difluoroethyl)-3-pyridinyl]phenyl]-6-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The canonical SMILES for 8-chloro-N-[3-[6-(1,1-difluoroethyl)-3-pyridinyl]phenyl]-6-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is CN(c1cccc(-c2ccc(C(C)(F)F)nc2)c1)c1nc2nncn2c2cc(Cl)cc(F)c12.
What is the InChIKey of 8-chloro-N-[3-[6-(1,1-difluoroethyl)-3-pyridinyl]phenyl]-6-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The InChIKey is PGZBRDAKXDGDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF3N6/c1-23(26,27)19-7-6-14(11-28-19)13-4-3-5-16(8-13)32(2)21-20-17(25)9-15(24)10-18(20)33-12-29-31-22(33)30-21/h3-12H,1-2H3.
What are the key properties of 8-chloro-N-[3-[6-(1,1-difluoroethyl)-3-pyridinyl]phenyl]-6-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
8-chloro-N-[3-[6-(1,1-difluoroethyl)-3-pyridinyl]phenyl]-6-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 468.87 g/mol, XLogP of 6.01, 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-(1,1-difluoroethyl)-3-pyridinyl]phenyl]-6-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 156536909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).