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

C25H25F3N6O — CID 11237028

IUPAC5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7-[3-(trifluoromethyl)phenyl]imidazo[5,1-f][1,2,4]triazin-2-amine
SMILESCc1nc(-c2cccc(C(F)(F)F)c2)n2nc(Nc3ccc(OCCN4CCCC4)cc3)ncc12
InChIInChI=1S/C25H25F3N6O/c1-17-22-16-29-24(31-20-7-9-21(10-8-20)35-14-13-33-11-2-3-12-33)32-34(22)23(30-17)18-5-4-6-19(15-18)25(26,27)28/h4-10,15-16H,2-3,11-14H2,1H3,(H,31,32)
InChIKeyXXEFWTLZRFQXAQ-UHFFFAOYSA-N
MW482.51 g/mol
LogP5.34
Rot. Bonds7

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

5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7-[3-(trifluoromethyl)phenyl]imidazo[5,1-f][1,2,4]triazin-2-amine (PubChem CID 11237028) has the molecular formula C25H25F3N6O and a molecular weight of 482.51 g/mol. Its IUPAC name is 5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7-[3-(trifluoromethyl)phenyl]imidazo[5,1-f][1,2,4]triazin-2-amine.

Molecular Properties

Compound Name5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7-[3-(trifluoromethyl)phenyl]imidazo[5,1-f][1,2,4]triazin-2-amine
PubChem CID11237028
Molecular FormulaC25H25F3N6O
Molecular Weight482.51 g/mol
Exact Mass482.20
IUPAC Name5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7-[3-(trifluoromethyl)phenyl]imidazo[5,1-f][1,2,4]triazin-2-amine
SMILESCc1nc(-c2cccc(C(F)(F)F)c2)n2nc(Nc3ccc(OCCN4CCCC4)cc3)ncc12
InChIInChI=1S/C25H25F3N6O/c1-17-22-16-29-24(31-20-7-9-21(10-8-20)35-14-13-33-11-2-3-12-33)32-34(22)23(30-17)18-5-4-6-19(15-18)25(26,27)28/h4-10,15-16H,2-3,11-14H2,1H3,(H,31,32)
InChIKeyXXEFWTLZRFQXAQ-UHFFFAOYSA-N
XLogP5.34
TPSA67.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.51
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7-[3-(trifluoromethyl)phenyl]imidazo[5,1-f][1,2,4]triazin-2-amine?
The IUPAC name of 5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7-[3-(trifluoromethyl)phenyl]imidazo[5,1-f][1,2,4]triazin-2-amine (CID 11237028) is 5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7-[3-(trifluoromethyl)phenyl]imidazo[5,1-f][1,2,4]triazin-2-amine.
What is the SMILES notation for 5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7-[3-(trifluoromethyl)phenyl]imidazo[5,1-f][1,2,4]triazin-2-amine?
The canonical SMILES for 5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7-[3-(trifluoromethyl)phenyl]imidazo[5,1-f][1,2,4]triazin-2-amine is Cc1nc(-c2cccc(C(F)(F)F)c2)n2nc(Nc3ccc(OCCN4CCCC4)cc3)ncc12.
What is the InChIKey of 5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7-[3-(trifluoromethyl)phenyl]imidazo[5,1-f][1,2,4]triazin-2-amine?
The InChIKey is XXEFWTLZRFQXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N6O/c1-17-22-16-29-24(31-20-7-9-21(10-8-20)35-14-13-33-11-2-3-12-33)32-34(22)23(30-17)18-5-4-6-19(15-18)25(26,27)28/h4-10,15-16H,2-3,11-14H2,1H3,(H,31,32).
What are the key properties of 5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7-[3-(trifluoromethyl)phenyl]imidazo[5,1-f][1,2,4]triazin-2-amine?
5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7-[3-(trifluoromethyl)phenyl]imidazo[5,1-f][1,2,4]triazin-2-amine has a molecular weight of 482.51 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7-[3-(trifluoromethyl)phenyl]imidazo[5,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 11237028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).