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

C46H33BrF12N12 — CID 167565729

About N-(2-bromo-4-pyridinyl)-N-(2,2-difluoroethyl)-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-6-fluoro-1-methyl-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-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-6-fluoro-1-methyl-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 167565729) has the molecular formula C46H33BrF12N12 and a molecular weight of 1061.73 g/mol. Its IUPAC name is N-(2-bromo-4-pyridinyl)-N-(2,2-difluoroethyl)-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-6-fluoro-1-methyl-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 Name: N-(2-bromo-4-pyridinyl)-N-(2,2-difluoroethyl)-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-6-fluoro-1-methyl-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: 167565729
• Molecular Formula: C46H33BrF12N12
• Molecular Weight: 1061.73 g/mol
• Exact Mass: 1060.19
• IUPAC Name: N-(2-bromo-4-pyridinyl)-N-(2,2-difluoroethyl)-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-6-fluoro-1-methyl-N-[2-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-4-pyridinyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;1-ethynyl-1-(trifluoromethyl)cyclopropane
• SMILES: C#CC1(C(F)(F)F)CC1.Cc1nnc2nc(N(CC(F)F)c3ccnc(Br)c3)c3c(F)cccc3n12.Cc1nnc2nc(N(CC(F)F)c3ccnc(C#CC4(C(F)(F)F)CC4)c3)c3c(F)cccc3n12
• InChI: InChI=1S/C23H16F6N6.C17H12BrF3N6.C6H5F3/c1-13-32-33-21-31-20(19-16(24)3-2-4-17(19)35(13)21)34(12-18(25)26)15-6-10-30-14(11-15)5-7-22(8-9-22)23(27,28)29;1-9-24-25-17-23-16(15-11(19)3-2-4-12(15)27(9)17)26(8-14(20)21)10-5-6-22-13(18)7-10;1-2-5(3-4-5)6(7,8)9/h2-4,6,10-11,18H,8-9,12H2,1H3;2-7,14H,8H2,1H3;1H,3-4H2
• InChIKey: FGGLCTUFEIAPMS-UHFFFAOYSA-N
• XLogP: 11.47
• TPSA: 118.42 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1061.73
LogP ≤ 5	11.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-pyridinyl)-N-(2,2-difluoroethyl)-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-6-fluoro-1-methyl-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-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-6-fluoro-1-methyl-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 167565729) is N-(2-bromo-4-pyridinyl)-N-(2,2-difluoroethyl)-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-6-fluoro-1-methyl-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-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-6-fluoro-1-methyl-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-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-6-fluoro-1-methyl-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.Cc1nnc2nc(N(CC(F)F)c3ccnc(Br)c3)c3c(F)cccc3n12.Cc1nnc2nc(N(CC(F)F)c3ccnc(C#CC4(C(F)(F)F)CC4)c3)c3c(F)cccc3n12.

What is the InChIKey of N-(2-bromo-4-pyridinyl)-N-(2,2-difluoroethyl)-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-6-fluoro-1-methyl-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 FGGLCTUFEIAPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F6N6.C17H12BrF3N6.C6H5F3/c1-13-32-33-21-31-20(19-16(24)3-2-4-17(19)35(13)21)34(12-18(25)26)15-6-10-30-14(11-15)5-7-22(8-9-22)23(27,28)29;1-9-24-25-17-23-16(15-11(19)3-2-4-12(15)27(9)17)26(8-14(20)21)10-5-6-22-13(18)7-10;1-2-5(3-4-5)6(7,8)9/h2-4,6,10-11,18H,8-9,12H2,1H3;2-7,14H,8H2,1H3;1H,3-4H2.

What are the key properties of N-(2-bromo-4-pyridinyl)-N-(2,2-difluoroethyl)-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-6-fluoro-1-methyl-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-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-6-fluoro-1-methyl-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 1061.73 g/mol, XLogP of 11.47, 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-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-6-fluoro-1-methyl-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 167565729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).