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

C22H22F3N7O — CID 58494336

IUPAC2-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)-6-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCc1cc(Nc2nc(C(F)(F)c3ccc(F)cc3)nn3cc(CN4CCOCC4)cc23)n[nH]1
InChIInChI=1S/C22H22F3N7O/c1-14-10-19(29-28-14)26-20-18-11-15(12-31-6-8-33-9-7-31)13-32(18)30-21(27-20)22(24,25)16-2-4-17(23)5-3-16/h2-5,10-11,13H,6-9,12H2,1H3,(H2,26,27,28,29,30)
InChIKeyIPICNALBQMDUSP-UHFFFAOYSA-N
MW457.46 g/mol
LogP3.62
Rot. Bonds6

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

2-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)-6-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 58494336) has the molecular formula C22H22F3N7O and a molecular weight of 457.46 g/mol. Its IUPAC name is 2-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)-6-(morpholin-4-ylmethyl)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-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID58494336
Molecular FormulaC22H22F3N7O
Molecular Weight457.46 g/mol
Exact Mass457.18
IUPAC Name2-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)-6-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCc1cc(Nc2nc(C(F)(F)c3ccc(F)cc3)nn3cc(CN4CCOCC4)cc23)n[nH]1
InChIInChI=1S/C22H22F3N7O/c1-14-10-19(29-28-14)26-20-18-11-15(12-31-6-8-33-9-7-31)13-32(18)30-21(27-20)22(24,25)16-2-4-17(23)5-3-16/h2-5,10-11,13H,6-9,12H2,1H3,(H2,26,27,28,29,30)
InChIKeyIPICNALBQMDUSP-UHFFFAOYSA-N
XLogP3.62
TPSA83.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 53.62
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-(morpholin-4-ylmethyl)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-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 58494336) is 2-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)-6-(morpholin-4-ylmethyl)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-(morpholin-4-ylmethyl)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-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is Cc1cc(Nc2nc(C(F)(F)c3ccc(F)cc3)nn3cc(CN4CCOCC4)cc23)n[nH]1.
What is the InChIKey of 2-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)-6-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is IPICNALBQMDUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N7O/c1-14-10-19(29-28-14)26-20-18-11-15(12-31-6-8-33-9-7-31)13-32(18)30-21(27-20)22(24,25)16-2-4-17(23)5-3-16/h2-5,10-11,13H,6-9,12H2,1H3,(H2,26,27,28,29,30).
What are the key properties of 2-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)-6-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
2-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)-6-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 457.46 g/mol, XLogP of 3.62, 6 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-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 58494336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).