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

C22H14F6N6 — CID 156536867

IUPACN-(2,2-difluoroethyl)-6-fluoro-N-[2-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-4-pyridinyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESFc1cccc2c1c(N(CC(F)F)c1ccnc(C#CC3(C(F)(F)F)CC3)c1)nc1nncn12
InChIInChI=1S/C22H14F6N6/c23-15-2-1-3-16-18(15)19(31-20-32-30-12-34(16)20)33(11-17(24)25)14-5-9-29-13(10-14)4-6-21(7-8-21)22(26,27)28/h1-3,5,9-10,12,17H,7-8,11H2
InChIKeyOQJUKQNLQIJZMI-UHFFFAOYSA-N
MW476.38 g/mol
LogP4.91
Rot. Bonds4

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

N-(2,2-difluoroethyl)-6-fluoro-N-[2-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-4-pyridinyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 156536867) has the molecular formula C22H14F6N6 and a molecular weight of 476.38 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-6-fluoro-N-[2-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-4-pyridinyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-6-fluoro-N-[2-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-4-pyridinyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
PubChem CID156536867
Molecular FormulaC22H14F6N6
Molecular Weight476.38 g/mol
Exact Mass476.12
IUPAC NameN-(2,2-difluoroethyl)-6-fluoro-N-[2-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-4-pyridinyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESFc1cccc2c1c(N(CC(F)F)c1ccnc(C#CC3(C(F)(F)F)CC3)c1)nc1nncn12
InChIInChI=1S/C22H14F6N6/c23-15-2-1-3-16-18(15)19(31-20-32-30-12-34(16)20)33(11-17(24)25)14-5-9-29-13(10-14)4-6-21(7-8-21)22(26,27)28/h1-3,5,9-10,12,17H,7-8,11H2
InChIKeyOQJUKQNLQIJZMI-UHFFFAOYSA-N
XLogP4.91
TPSA59.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.38
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[2-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-4-pyridinyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The IUPAC name of N-(2,2-difluoroethyl)-6-fluoro-N-[2-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-4-pyridinyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 156536867) is N-(2,2-difluoroethyl)-6-fluoro-N-[2-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-4-pyridinyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.
What is the SMILES notation for N-(2,2-difluoroethyl)-6-fluoro-N-[2-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-4-pyridinyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The canonical SMILES for N-(2,2-difluoroethyl)-6-fluoro-N-[2-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-4-pyridinyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is Fc1cccc2c1c(N(CC(F)F)c1ccnc(C#CC3(C(F)(F)F)CC3)c1)nc1nncn12.
What is the InChIKey of N-(2,2-difluoroethyl)-6-fluoro-N-[2-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-4-pyridinyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The InChIKey is OQJUKQNLQIJZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F6N6/c23-15-2-1-3-16-18(15)19(31-20-32-30-12-34(16)20)33(11-17(24)25)14-5-9-29-13(10-14)4-6-21(7-8-21)22(26,27)28/h1-3,5,9-10,12,17H,7-8,11H2.
What are the key properties of N-(2,2-difluoroethyl)-6-fluoro-N-[2-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-4-pyridinyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
N-(2,2-difluoroethyl)-6-fluoro-N-[2-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-4-pyridinyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 476.38 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-6-fluoro-N-[2-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-4-pyridinyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 156536867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).