8-chloro-7-fluoro-N-methyl-N-[6-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]pyrazin-2-yl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

C24H16ClF4N7 — CID 156536301

IUPAC8-chloro-7-fluoro-N-methyl-N-[6-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]pyrazin-2-yl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCN(c1cncc(-c2ccc(C3(C(F)(F)F)CC3)cc2)n1)c1nc2nncn2c2cc(Cl)c(F)cc12
InChIInChI=1S/C24H16ClF4N7/c1-35(21-15-8-17(26)16(25)9-19(15)36-12-31-34-22(36)33-21)20-11-30-10-18(32-20)13-2-4-14(5-3-13)23(6-7-23)24(27,28)29/h2-5,8-12H,6-7H2,1H3
InChIKeyOXXVKERYJBPHRU-UHFFFAOYSA-N
MW513.89 g/mol
LogP5.89
Rot. Bonds4

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

8-chloro-7-fluoro-N-methyl-N-[6-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]pyrazin-2-yl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 156536301) has the molecular formula C24H16ClF4N7 and a molecular weight of 513.89 g/mol. Its IUPAC name is 8-chloro-7-fluoro-N-methyl-N-[6-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]pyrazin-2-yl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

Molecular Properties

Compound Name8-chloro-7-fluoro-N-methyl-N-[6-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]pyrazin-2-yl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
PubChem CID156536301
Molecular FormulaC24H16ClF4N7
Molecular Weight513.89 g/mol
Exact Mass513.11
IUPAC Name8-chloro-7-fluoro-N-methyl-N-[6-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]pyrazin-2-yl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCN(c1cncc(-c2ccc(C3(C(F)(F)F)CC3)cc2)n1)c1nc2nncn2c2cc(Cl)c(F)cc12
InChIInChI=1S/C24H16ClF4N7/c1-35(21-15-8-17(26)16(25)9-19(15)36-12-31-34-22(36)33-21)20-11-30-10-18(32-20)13-2-4-14(5-3-13)23(6-7-23)24(27,28)29/h2-5,8-12H,6-7H2,1H3
InChIKeyOXXVKERYJBPHRU-UHFFFAOYSA-N
XLogP5.89
TPSA72.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.89
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 8-chloro-7-fluoro-N-methyl-N-[6-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]pyrazin-2-yl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-7-fluoro-N-methyl-N-[6-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]pyrazin-2-yl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The IUPAC name of 8-chloro-7-fluoro-N-methyl-N-[6-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]pyrazin-2-yl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 156536301) is 8-chloro-7-fluoro-N-methyl-N-[6-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]pyrazin-2-yl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.
What is the SMILES notation for 8-chloro-7-fluoro-N-methyl-N-[6-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]pyrazin-2-yl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The canonical SMILES for 8-chloro-7-fluoro-N-methyl-N-[6-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]pyrazin-2-yl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is CN(c1cncc(-c2ccc(C3(C(F)(F)F)CC3)cc2)n1)c1nc2nncn2c2cc(Cl)c(F)cc12.
What is the InChIKey of 8-chloro-7-fluoro-N-methyl-N-[6-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]pyrazin-2-yl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The InChIKey is OXXVKERYJBPHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClF4N7/c1-35(21-15-8-17(26)16(25)9-19(15)36-12-31-34-22(36)33-21)20-11-30-10-18(32-20)13-2-4-14(5-3-13)23(6-7-23)24(27,28)29/h2-5,8-12H,6-7H2,1H3.
What are the key properties of 8-chloro-7-fluoro-N-methyl-N-[6-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]pyrazin-2-yl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
8-chloro-7-fluoro-N-methyl-N-[6-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]pyrazin-2-yl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 513.89 g/mol, XLogP of 5.89, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-7-fluoro-N-methyl-N-[6-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]pyrazin-2-yl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 156536301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).