7-[3-(1,1-difluoroethyl)phenyl]-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]imidazo[5,1-f][1,2,4]triazin-2-amine

C26H28F2N6O — CID 142948633

About 7-[3-(1,1-difluoroethyl)phenyl]-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]imidazo[5,1-f][1,2,4]triazin-2-amine

7-[3-(1,1-difluoroethyl)phenyl]-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]imidazo[5,1-f][1,2,4]triazin-2-amine (PubChem CID 142948633) has the molecular formula C26H28F2N6O and a molecular weight of 478.55 g/mol. Its IUPAC name is 7-[3-(1,1-difluoroethyl)phenyl]-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]imidazo[5,1-f][1,2,4]triazin-2-amine.

Molecular Properties

• Compound Name: 7-[3-(1,1-difluoroethyl)phenyl]-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]imidazo[5,1-f][1,2,4]triazin-2-amine
• PubChem CID: 142948633
• Molecular Formula: C26H28F2N6O
• Molecular Weight: 478.55 g/mol
• Exact Mass: 478.23
• IUPAC Name: 7-[3-(1,1-difluoroethyl)phenyl]-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]imidazo[5,1-f][1,2,4]triazin-2-amine
• SMILES: Cc1nc(-c2cccc(C(C)(F)F)c2)n2nc(Nc3ccc(OCCN4CCCC4)cc3)ncc12
• InChI: InChI=1S/C26H28F2N6O/c1-18-23-17-29-25(31-21-8-10-22(11-9-21)35-15-14-33-12-3-4-13-33)32-34(23)24(30-18)19-6-5-7-20(16-19)26(2,27)28/h5-11,16-17H,3-4,12-15H2,1-2H3,(H,31,32)
• InChIKey: HYLMUDNYRZODMC-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 67.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.55
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-[3-(1,1-difluoroethyl)phenyl]-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]imidazo[5,1-f][1,2,4]triazin-2-amine?

The IUPAC name of 7-[3-(1,1-difluoroethyl)phenyl]-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]imidazo[5,1-f][1,2,4]triazin-2-amine (CID 142948633) is 7-[3-(1,1-difluoroethyl)phenyl]-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]imidazo[5,1-f][1,2,4]triazin-2-amine.

What is the SMILES notation for 7-[3-(1,1-difluoroethyl)phenyl]-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]imidazo[5,1-f][1,2,4]triazin-2-amine?

The canonical SMILES for 7-[3-(1,1-difluoroethyl)phenyl]-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]imidazo[5,1-f][1,2,4]triazin-2-amine is Cc1nc(-c2cccc(C(C)(F)F)c2)n2nc(Nc3ccc(OCCN4CCCC4)cc3)ncc12.

What is the InChIKey of 7-[3-(1,1-difluoroethyl)phenyl]-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]imidazo[5,1-f][1,2,4]triazin-2-amine?

The InChIKey is HYLMUDNYRZODMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N6O/c1-18-23-17-29-25(31-21-8-10-22(11-9-21)35-15-14-33-12-3-4-13-33)32-34(23)24(30-18)19-6-5-7-20(16-19)26(2,27)28/h5-11,16-17H,3-4,12-15H2,1-2H3,(H,31,32).

What are the key properties of 7-[3-(1,1-difluoroethyl)phenyl]-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]imidazo[5,1-f][1,2,4]triazin-2-amine?

7-[3-(1,1-difluoroethyl)phenyl]-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]imidazo[5,1-f][1,2,4]triazin-2-amine has a molecular weight of 478.55 g/mol, XLogP of 5.43, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-(1,1-difluoroethyl)phenyl]-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]imidazo[5,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 142948633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).