N-(2-bromo-4-pyridinyl)-N-(2,2-difluoroethyl)-6-fluoro-[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;1-ethynyl-1-(trifluoromethyl)cyclopropane

C44H29BrF12N12 — CID 167565938

IUPACN-(2-bromo-4-pyridinyl)-N-(2,2-difluoroethyl)-6-fluoro-[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;1-ethynyl-1-(trifluoromethyl)cyclopropane
SMILESC#CC1(C(F)(F)F)CC1.Fc1cccc2c1c(N(CC(F)F)c1ccnc(Br)c1)nc1nncn12.Fc1cccc2c1c(N(CC(F)F)c1ccnc(C#CC3(C(F)(F)F)CC3)c1)nc1nncn12
InChIInChI=1S/C22H14F6N6.C16H10BrF3N6.C6H5F3/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;17-12-6-9(4-5-21-12)25(7-13(19)20)15-14-10(18)2-1-3-11(14)26-8-22-24-16(26)23-15;1-2-5(3-4-5)6(7,8)9/h1-3,5,9-10,12,17H,7-8,11H2;1-6,8,13H,7H2;1H,3-4H2
InChIKeyFGZBTNGKHIJLSY-UHFFFAOYSA-N
MW1033.68 g/mol
LogP10.85
Rot. Bonds8

About N-(2-bromo-4-pyridinyl)-N-(2,2-difluoroethyl)-6-fluoro-[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;1-ethynyl-1-(trifluoromethyl)cyclopropane

N-(2-bromo-4-pyridinyl)-N-(2,2-difluoroethyl)-6-fluoro-[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;1-ethynyl-1-(trifluoromethyl)cyclopropane (PubChem CID 167565938) has the molecular formula C44H29BrF12N12 and a molecular weight of 1033.68 g/mol. Its IUPAC name is N-(2-bromo-4-pyridinyl)-N-(2,2-difluoroethyl)-6-fluoro-[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;1-ethynyl-1-(trifluoromethyl)cyclopropane.

Molecular Properties

Compound NameN-(2-bromo-4-pyridinyl)-N-(2,2-difluoroethyl)-6-fluoro-[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;1-ethynyl-1-(trifluoromethyl)cyclopropane
PubChem CID167565938
Molecular FormulaC44H29BrF12N12
Molecular Weight1033.68 g/mol
Exact Mass1032.16
IUPAC NameN-(2-bromo-4-pyridinyl)-N-(2,2-difluoroethyl)-6-fluoro-[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;1-ethynyl-1-(trifluoromethyl)cyclopropane
SMILESC#CC1(C(F)(F)F)CC1.Fc1cccc2c1c(N(CC(F)F)c1ccnc(Br)c1)nc1nncn12.Fc1cccc2c1c(N(CC(F)F)c1ccnc(C#CC3(C(F)(F)F)CC3)c1)nc1nncn12
InChIInChI=1S/C22H14F6N6.C16H10BrF3N6.C6H5F3/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;17-12-6-9(4-5-21-12)25(7-13(19)20)15-14-10(18)2-1-3-11(14)26-8-22-24-16(26)23-15;1-2-5(3-4-5)6(7,8)9/h1-3,5,9-10,12,17H,7-8,11H2;1-6,8,13H,7H2;1H,3-4H2
InChIKeyFGZBTNGKHIJLSY-UHFFFAOYSA-N
XLogP10.85
TPSA118.42 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001033.68
LogP ≤ 510.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-(2-bromo-4-pyridinyl)-N-(2,2-difluoroethyl)-6-fluoro-[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;1-ethynyl-1-(trifluoromethyl)cyclopropane with MolForge

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Related Compounds

US11845723, Example 621
CID 156536314
US11845723, Example 616
CID 156536829
US11845723, Example 618
CID 156536867
US11845723, Example 583
CID 156537491
US11845723, Example 617
CID 156557109
US11845723, Example 588
CID 156557211
US11845723, Example 615
CID 156557370
US11845723, Example 582
CID 165380321
US11845723, Example 584
CID 165380452
5-(5-bromo-3,4-dihydro-2H-1,7-naphthyridin-1-yl)-7-fluoro-[1,2,4]triazolo[4,3-a]quinazoline
CID 156536246
5-(5-bromo-3,4-dihydro-2H-1,8-naphthyridin-1-yl)-7-fluoro-[1,2,4]triazolo[4,3-a]quinazoline
CID 156536267
N-(2-bromo-4-pyridinyl)-N-(2,2-difluoroethyl)-6-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
CID 156537054

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-pyridinyl)-N-(2,2-difluoroethyl)-6-fluoro-[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;1-ethynyl-1-(trifluoromethyl)cyclopropane?
The IUPAC name of N-(2-bromo-4-pyridinyl)-N-(2,2-difluoroethyl)-6-fluoro-[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;1-ethynyl-1-(trifluoromethyl)cyclopropane (CID 167565938) is N-(2-bromo-4-pyridinyl)-N-(2,2-difluoroethyl)-6-fluoro-[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;1-ethynyl-1-(trifluoromethyl)cyclopropane.
What is the SMILES notation for N-(2-bromo-4-pyridinyl)-N-(2,2-difluoroethyl)-6-fluoro-[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;1-ethynyl-1-(trifluoromethyl)cyclopropane?
The canonical SMILES for N-(2-bromo-4-pyridinyl)-N-(2,2-difluoroethyl)-6-fluoro-[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;1-ethynyl-1-(trifluoromethyl)cyclopropane is C#CC1(C(F)(F)F)CC1.Fc1cccc2c1c(N(CC(F)F)c1ccnc(Br)c1)nc1nncn12.Fc1cccc2c1c(N(CC(F)F)c1ccnc(C#CC3(C(F)(F)F)CC3)c1)nc1nncn12.
What is the InChIKey of N-(2-bromo-4-pyridinyl)-N-(2,2-difluoroethyl)-6-fluoro-[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;1-ethynyl-1-(trifluoromethyl)cyclopropane?
The InChIKey is FGZBTNGKHIJLSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F6N6.C16H10BrF3N6.C6H5F3/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;17-12-6-9(4-5-21-12)25(7-13(19)20)15-14-10(18)2-1-3-11(14)26-8-22-24-16(26)23-15;1-2-5(3-4-5)6(7,8)9/h1-3,5,9-10,12,17H,7-8,11H2;1-6,8,13H,7H2;1H,3-4H2.
What are the key properties of N-(2-bromo-4-pyridinyl)-N-(2,2-difluoroethyl)-6-fluoro-[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;1-ethynyl-1-(trifluoromethyl)cyclopropane?
N-(2-bromo-4-pyridinyl)-N-(2,2-difluoroethyl)-6-fluoro-[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;1-ethynyl-1-(trifluoromethyl)cyclopropane has a molecular weight of 1033.68 g/mol, XLogP of 10.85, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-pyridinyl)-N-(2,2-difluoroethyl)-6-fluoro-[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;1-ethynyl-1-(trifluoromethyl)cyclopropane is sourced from PubChem (CID 167565938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).