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

C23H24F3N7O — CID 91088985

IUPAC2-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)-6-(2-morpholin-4-ylethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCc1cc(Nc2nc(C(F)(F)c3ccc(F)cc3)nn3cc(CCN4CCOCC4)cc23)n[nH]1
InChIInChI=1S/C23H24F3N7O/c1-15-12-20(30-29-15)27-21-19-13-16(6-7-32-8-10-34-11-9-32)14-33(19)31-22(28-21)23(25,26)17-2-4-18(24)5-3-17/h2-5,12-14H,6-11H2,1H3,(H2,27,28,29,30,31)
InChIKeyLSUKFGZCXGSGMH-UHFFFAOYSA-N
MW471.49 g/mol
LogP3.66
Rot. Bonds7

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

2-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)-6-(2-morpholin-4-ylethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 91088985) has the molecular formula C23H24F3N7O and a molecular weight of 471.49 g/mol. Its IUPAC name is 2-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)-6-(2-morpholin-4-ylethyl)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-morpholin-4-ylethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID91088985
Molecular FormulaC23H24F3N7O
Molecular Weight471.49 g/mol
Exact Mass471.20
IUPAC Name2-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)-6-(2-morpholin-4-ylethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCc1cc(Nc2nc(C(F)(F)c3ccc(F)cc3)nn3cc(CCN4CCOCC4)cc23)n[nH]1
InChIInChI=1S/C23H24F3N7O/c1-15-12-20(30-29-15)27-21-19-13-16(6-7-32-8-10-34-11-9-32)14-33(19)31-22(28-21)23(25,26)17-2-4-18(24)5-3-17/h2-5,12-14H,6-11H2,1H3,(H2,27,28,29,30,31)
InChIKeyLSUKFGZCXGSGMH-UHFFFAOYSA-N
XLogP3.66
TPSA83.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.49
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-morpholin-4-ylethyl)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-morpholin-4-ylethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 91088985) is 2-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)-6-(2-morpholin-4-ylethyl)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-morpholin-4-ylethyl)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-morpholin-4-ylethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is Cc1cc(Nc2nc(C(F)(F)c3ccc(F)cc3)nn3cc(CCN4CCOCC4)cc23)n[nH]1.
What is the InChIKey of 2-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)-6-(2-morpholin-4-ylethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is LSUKFGZCXGSGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N7O/c1-15-12-20(30-29-15)27-21-19-13-16(6-7-32-8-10-34-11-9-32)14-33(19)31-22(28-21)23(25,26)17-2-4-18(24)5-3-17/h2-5,12-14H,6-11H2,1H3,(H2,27,28,29,30,31).
What are the key properties of 2-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)-6-(2-morpholin-4-ylethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
2-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)-6-(2-morpholin-4-ylethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 471.49 g/mol, XLogP of 3.66, 7 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-morpholin-4-ylethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 91088985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).