2-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)-6-(2-pyrrolidin-1-ylethoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

C24H26F3N7O — CID 44622654

IUPAC2-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)-6-(2-pyrrolidin-1-ylethoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCc1cc(Nc2nc(C(F)(F)c3ccc(F)cc3)nn3cc(COCCN4CCCC4)cc23)n[nH]1
InChIInChI=1S/C24H26F3N7O/c1-16-12-21(31-30-16)28-22-20-13-17(15-35-11-10-33-8-2-3-9-33)14-34(20)32-23(29-22)24(26,27)18-4-6-19(25)7-5-18/h4-7,12-14H,2-3,8-11,15H2,1H3,(H2,28,29,30,31,32)
InChIKeyKWSGHMJMALNHKK-UHFFFAOYSA-N
MW485.51 g/mol
LogP4.40
Rot. Bonds9

About 2-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)-6-(2-pyrrolidin-1-ylethoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

2-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)-6-(2-pyrrolidin-1-ylethoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 44622654) has the molecular formula C24H26F3N7O and a molecular weight of 485.51 g/mol. Its IUPAC name is 2-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)-6-(2-pyrrolidin-1-ylethoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name2-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)-6-(2-pyrrolidin-1-ylethoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID44622654
Molecular FormulaC24H26F3N7O
Molecular Weight485.51 g/mol
Exact Mass485.22
IUPAC Name2-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)-6-(2-pyrrolidin-1-ylethoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCc1cc(Nc2nc(C(F)(F)c3ccc(F)cc3)nn3cc(COCCN4CCCC4)cc23)n[nH]1
InChIInChI=1S/C24H26F3N7O/c1-16-12-21(31-30-16)28-22-20-13-17(15-35-11-10-33-8-2-3-9-33)14-34(20)32-23(29-22)24(26,27)18-4-6-19(25)7-5-18/h4-7,12-14H,2-3,8-11,15H2,1H3,(H2,28,29,30,31,32)
InChIKeyKWSGHMJMALNHKK-UHFFFAOYSA-N
XLogP4.40
TPSA83.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.51
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)-6-(2-pyrrolidin-1-ylethoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 2-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)-6-(2-pyrrolidin-1-ylethoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 44622654) is 2-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)-6-(2-pyrrolidin-1-ylethoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 2-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)-6-(2-pyrrolidin-1-ylethoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 2-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)-6-(2-pyrrolidin-1-ylethoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is Cc1cc(Nc2nc(C(F)(F)c3ccc(F)cc3)nn3cc(COCCN4CCCC4)cc23)n[nH]1.
What is the InChIKey of 2-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)-6-(2-pyrrolidin-1-ylethoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is KWSGHMJMALNHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N7O/c1-16-12-21(31-30-16)28-22-20-13-17(15-35-11-10-33-8-2-3-9-33)14-34(20)32-23(29-22)24(26,27)18-4-6-19(25)7-5-18/h4-7,12-14H,2-3,8-11,15H2,1H3,(H2,28,29,30,31,32).
What are the key properties of 2-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)-6-(2-pyrrolidin-1-ylethoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
2-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)-6-(2-pyrrolidin-1-ylethoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 485.51 g/mol, XLogP of 4.40, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)-6-(2-pyrrolidin-1-ylethoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 44622654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).