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

C19H17F3N6O2S — CID 44622120

IUPAC2-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)-6-(methylsulfonylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCc1cc(Nc2nc(C(F)(F)c3ccc(F)cc3)nn3cc(CS(C)(=O)=O)cc23)n[nH]1
InChIInChI=1S/C19H17F3N6O2S/c1-11-7-16(26-25-11)23-17-15-8-12(10-31(2,29)30)9-28(15)27-18(24-17)19(21,22)13-3-5-14(20)6-4-13/h3-9H,10H2,1-2H3,(H2,23,24,25,26,27)
InChIKeyCQMXFSRXZUXYNT-UHFFFAOYSA-N
MW450.45 g/mol
LogP3.33
Rot. Bonds6

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

2-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)-6-(methylsulfonylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 44622120) has the molecular formula C19H17F3N6O2S and a molecular weight of 450.45 g/mol. Its IUPAC name is 2-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)-6-(methylsulfonylmethyl)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-(methylsulfonylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID44622120
Molecular FormulaC19H17F3N6O2S
Molecular Weight450.45 g/mol
Exact Mass450.11
IUPAC Name2-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)-6-(methylsulfonylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCc1cc(Nc2nc(C(F)(F)c3ccc(F)cc3)nn3cc(CS(C)(=O)=O)cc23)n[nH]1
InChIInChI=1S/C19H17F3N6O2S/c1-11-7-16(26-25-11)23-17-15-8-12(10-31(2,29)30)9-28(15)27-18(24-17)19(21,22)13-3-5-14(20)6-4-13/h3-9H,10H2,1-2H3,(H2,23,24,25,26,27)
InChIKeyCQMXFSRXZUXYNT-UHFFFAOYSA-N
XLogP3.33
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.45
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-(4-methylpiperazin-1-yl)methanone
CID 58494360
2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]-N-(3-pyrrolidin-1-ylpropyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 58494467
N-[2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-2-(4,4-difluoropiperidin-1-yl)ethanesulfonamide
CID 58494456
2-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)-6-(3-morpholin-4-ylpropoxy)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 58494441
2-[difluoro-(4-fluorophenyl)methyl]-7-(ethoxymethyl)-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine
CID 46893127
5-[difluoro-(4-fluorophenyl)methyl]-2-N-methyl-7-N-(5-methyl-1H-pyrazol-3-yl)-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine
CID 56941545
2-[6-fluoro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-(4-fluorophenyl)ethanol
CID 91006465
2-[2-[(4-fluorophenyl)-hydroxymethyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]propan-2-ol
CID 45101319
5-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-amine
CID 56941396
1-[2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-6-yl]-2,2,2-trifluoroethanol
CID 87224504
2-(4-fluorophenyl)-2-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]ethanol
CID 58494447
2-[C-(4-fluorophenyl)-N-methylcarbonimidoyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 88880749

Frequently Asked Questions

What is the IUPAC name of 2-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)-6-(methylsulfonylmethyl)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-(methylsulfonylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 44622120) is 2-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)-6-(methylsulfonylmethyl)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-(methylsulfonylmethyl)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-(methylsulfonylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is Cc1cc(Nc2nc(C(F)(F)c3ccc(F)cc3)nn3cc(CS(C)(=O)=O)cc23)n[nH]1.
What is the InChIKey of 2-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)-6-(methylsulfonylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is CQMXFSRXZUXYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N6O2S/c1-11-7-16(26-25-11)23-17-15-8-12(10-31(2,29)30)9-28(15)27-18(24-17)19(21,22)13-3-5-14(20)6-4-13/h3-9H,10H2,1-2H3,(H2,23,24,25,26,27).
What are the key properties of 2-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)-6-(methylsulfonylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
2-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)-6-(methylsulfonylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 450.45 g/mol, XLogP of 3.33, 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-(methylsulfonylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 44622120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).