N-(2,2-difluoroethyl)-6-fluoro-N-[6-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]pyrazin-2-yl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

C21H13F6N7 — CID 156536386

IUPACN-(2,2-difluoroethyl)-6-fluoro-N-[6-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]pyrazin-2-yl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESFc1cccc2c1c(N(CC(F)F)c1cncc(C#CC3(C(F)(F)F)CC3)n1)nc1nncn12
InChIInChI=1S/C21H13F6N7/c22-13-2-1-3-14-17(13)18(31-19-32-29-11-34(14)19)33(10-15(23)24)16-9-28-8-12(30-16)4-5-20(6-7-20)21(25,26)27/h1-3,8-9,11,15H,6-7,10H2
InChIKeyLOQLBSJFLKIXKO-UHFFFAOYSA-N
MW477.37 g/mol
LogP4.30
Rot. Bonds4

About N-(2,2-difluoroethyl)-6-fluoro-N-[6-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]pyrazin-2-yl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

N-(2,2-difluoroethyl)-6-fluoro-N-[6-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]pyrazin-2-yl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 156536386) has the molecular formula C21H13F6N7 and a molecular weight of 477.37 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-6-fluoro-N-[6-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]pyrazin-2-yl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-6-fluoro-N-[6-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]pyrazin-2-yl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
PubChem CID156536386
Molecular FormulaC21H13F6N7
Molecular Weight477.37 g/mol
Exact Mass477.11
IUPAC NameN-(2,2-difluoroethyl)-6-fluoro-N-[6-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]pyrazin-2-yl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESFc1cccc2c1c(N(CC(F)F)c1cncc(C#CC3(C(F)(F)F)CC3)n1)nc1nncn12
InChIInChI=1S/C21H13F6N7/c22-13-2-1-3-14-17(13)18(31-19-32-29-11-34(14)19)33(10-15(23)24)16-9-28-8-12(30-16)4-5-20(6-7-20)21(25,26)27/h1-3,8-9,11,15H,6-7,10H2
InChIKeyLOQLBSJFLKIXKO-UHFFFAOYSA-N
XLogP4.30
TPSA72.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.37
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-6-fluoro-N-[6-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]pyrazin-2-yl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The IUPAC name of N-(2,2-difluoroethyl)-6-fluoro-N-[6-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]pyrazin-2-yl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 156536386) is N-(2,2-difluoroethyl)-6-fluoro-N-[6-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]pyrazin-2-yl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.
What is the SMILES notation for N-(2,2-difluoroethyl)-6-fluoro-N-[6-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]pyrazin-2-yl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The canonical SMILES for N-(2,2-difluoroethyl)-6-fluoro-N-[6-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]pyrazin-2-yl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is Fc1cccc2c1c(N(CC(F)F)c1cncc(C#CC3(C(F)(F)F)CC3)n1)nc1nncn12.
What is the InChIKey of N-(2,2-difluoroethyl)-6-fluoro-N-[6-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]pyrazin-2-yl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The InChIKey is LOQLBSJFLKIXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F6N7/c22-13-2-1-3-14-17(13)18(31-19-32-29-11-34(14)19)33(10-15(23)24)16-9-28-8-12(30-16)4-5-20(6-7-20)21(25,26)27/h1-3,8-9,11,15H,6-7,10H2.
What are the key properties of N-(2,2-difluoroethyl)-6-fluoro-N-[6-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]pyrazin-2-yl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
N-(2,2-difluoroethyl)-6-fluoro-N-[6-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]pyrazin-2-yl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 477.37 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-6-fluoro-N-[6-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]pyrazin-2-yl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 156536386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).