N-(2,2-difluoroethyl)-7-fluoro-N-[3-fluoro-5-[(Z)-1-[1-(fluoromethyl)cyclopropyl]prop-1-en-2-yl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

C24H20F5N5 — CID 174026457

About N-(2,2-difluoroethyl)-7-fluoro-N-[3-fluoro-5-[(Z)-1-[1-(fluoromethyl)cyclopropyl]prop-1-en-2-yl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

N-(2,2-difluoroethyl)-7-fluoro-N-[3-fluoro-5-[(Z)-1-[1-(fluoromethyl)cyclopropyl]prop-1-en-2-yl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 174026457) has the molecular formula C24H20F5N5 and a molecular weight of 473.45 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-7-fluoro-N-[3-fluoro-5-[(Z)-1-[1-(fluoromethyl)cyclopropyl]prop-1-en-2-yl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

Molecular Properties

• Compound Name: N-(2,2-difluoroethyl)-7-fluoro-N-[3-fluoro-5-[(Z)-1-[1-(fluoromethyl)cyclopropyl]prop-1-en-2-yl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
• PubChem CID: 174026457
• Molecular Formula: C24H20F5N5
• Molecular Weight: 473.45 g/mol
• Exact Mass: 473.16
• IUPAC Name: N-(2,2-difluoroethyl)-7-fluoro-N-[3-fluoro-5-[(Z)-1-[1-(fluoromethyl)cyclopropyl]prop-1-en-2-yl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
• SMILES: C/C(=C/C1(CF)CC1)c1cc(F)cc(N(CC(F)F)c2nc3nncn3c3ccc(F)cc23)c1
• InChI: InChI=1S/C24H20F5N5/c1-14(10-24(12-25)4-5-24)15-6-17(27)8-18(7-15)33(11-21(28)29)22-19-9-16(26)2-3-20(19)34-13-30-32-23(34)31-22/h2-3,6-10,13,21H,4-5,11-12H2,1H3/b14-10-
• InChIKey: NGZRDZVQJUPBIC-UVTDQMKNSA-N
• XLogP: 6.11
• TPSA: 46.32 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.45
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-7-fluoro-N-[3-fluoro-5-[(Z)-1-[1-(fluoromethyl)cyclopropyl]prop-1-en-2-yl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?

The IUPAC name of N-(2,2-difluoroethyl)-7-fluoro-N-[3-fluoro-5-[(Z)-1-[1-(fluoromethyl)cyclopropyl]prop-1-en-2-yl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 174026457) is N-(2,2-difluoroethyl)-7-fluoro-N-[3-fluoro-5-[(Z)-1-[1-(fluoromethyl)cyclopropyl]prop-1-en-2-yl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

What is the SMILES notation for N-(2,2-difluoroethyl)-7-fluoro-N-[3-fluoro-5-[(Z)-1-[1-(fluoromethyl)cyclopropyl]prop-1-en-2-yl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?

The canonical SMILES for N-(2,2-difluoroethyl)-7-fluoro-N-[3-fluoro-5-[(Z)-1-[1-(fluoromethyl)cyclopropyl]prop-1-en-2-yl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is C/C(=C/C1(CF)CC1)c1cc(F)cc(N(CC(F)F)c2nc3nncn3c3ccc(F)cc23)c1.

What is the InChIKey of N-(2,2-difluoroethyl)-7-fluoro-N-[3-fluoro-5-[(Z)-1-[1-(fluoromethyl)cyclopropyl]prop-1-en-2-yl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?

The InChIKey is NGZRDZVQJUPBIC-UVTDQMKNSA-N. The full InChI is InChI=1S/C24H20F5N5/c1-14(10-24(12-25)4-5-24)15-6-17(27)8-18(7-15)33(11-21(28)29)22-19-9-16(26)2-3-20(19)34-13-30-32-23(34)31-22/h2-3,6-10,13,21H,4-5,11-12H2,1H3/b14-10-.

What are the key properties of N-(2,2-difluoroethyl)-7-fluoro-N-[3-fluoro-5-[(Z)-1-[1-(fluoromethyl)cyclopropyl]prop-1-en-2-yl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?

N-(2,2-difluoroethyl)-7-fluoro-N-[3-fluoro-5-[(Z)-1-[1-(fluoromethyl)cyclopropyl]prop-1-en-2-yl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 473.45 g/mol, XLogP of 6.11, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,2-difluoroethyl)-7-fluoro-N-[3-fluoro-5-[(Z)-1-[1-(fluoromethyl)cyclopropyl]prop-1-en-2-yl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 174026457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).