2-[(4-fluorophenyl)-methyl-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-λ4-sulfanyl]ethanol

C19H21FN6OS — CID 66985133

IUPAC2-[(4-fluorophenyl)-methyl-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-λ4-sulfanyl]ethanol
SMILESCc1cc(Nc2nc(S(C)(CCO)c3ccc(F)cc3)nn3cccc23)n[nH]1
InChIInChI=1S/C19H21FN6OS/c1-13-12-17(24-23-13)21-18-16-4-3-9-26(16)25-19(22-18)28(2,11-10-27)15-7-5-14(20)6-8-15/h3-9,12,27H,10-11H2,1-2H3,(H2,21,22,23,24,25)
InChIKeyMMFTYJLZTKAVJW-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.49
Rot. Bonds6

About 2-[(4-fluorophenyl)-methyl-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-λ4-sulfanyl]ethanol

2-[(4-fluorophenyl)-methyl-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-λ4-sulfanyl]ethanol (PubChem CID 66985133) has the molecular formula C19H21FN6OS and a molecular weight of 400.48 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)-methyl-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-λ4-sulfanyl]ethanol.

Molecular Properties

Compound Name2-[(4-fluorophenyl)-methyl-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-λ4-sulfanyl]ethanol
PubChem CID66985133
Molecular FormulaC19H21FN6OS
Molecular Weight400.48 g/mol
Exact Mass400.15
IUPAC Name2-[(4-fluorophenyl)-methyl-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-λ4-sulfanyl]ethanol
SMILESCc1cc(Nc2nc(S(C)(CCO)c3ccc(F)cc3)nn3cccc23)n[nH]1
InChIInChI=1S/C19H21FN6OS/c1-13-12-17(24-23-13)21-18-16-4-3-9-26(16)25-19(22-18)28(2,11-10-27)15-7-5-14(20)6-8-15/h3-9,12,27H,10-11H2,1-2H3,(H2,21,22,23,24,25)
InChIKeyMMFTYJLZTKAVJW-UHFFFAOYSA-N
XLogP3.49
TPSA91.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)-methyl-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-λ4-sulfanyl]ethanol?
The IUPAC name of 2-[(4-fluorophenyl)-methyl-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-λ4-sulfanyl]ethanol (CID 66985133) is 2-[(4-fluorophenyl)-methyl-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-λ4-sulfanyl]ethanol.
What is the SMILES notation for 2-[(4-fluorophenyl)-methyl-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-λ4-sulfanyl]ethanol?
The canonical SMILES for 2-[(4-fluorophenyl)-methyl-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-λ4-sulfanyl]ethanol is Cc1cc(Nc2nc(S(C)(CCO)c3ccc(F)cc3)nn3cccc23)n[nH]1.
What is the InChIKey of 2-[(4-fluorophenyl)-methyl-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-λ4-sulfanyl]ethanol?
The InChIKey is MMFTYJLZTKAVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN6OS/c1-13-12-17(24-23-13)21-18-16-4-3-9-26(16)25-19(22-18)28(2,11-10-27)15-7-5-14(20)6-8-15/h3-9,12,27H,10-11H2,1-2H3,(H2,21,22,23,24,25).
What are the key properties of 2-[(4-fluorophenyl)-methyl-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-λ4-sulfanyl]ethanol?
2-[(4-fluorophenyl)-methyl-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-λ4-sulfanyl]ethanol has a molecular weight of 400.48 g/mol, XLogP of 3.49, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)-methyl-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-λ4-sulfanyl]ethanol is sourced from PubChem (CID 66985133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).