7-(2,6-difluoro-3-methylphenyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;1-methylsulfonylpiperidin-3-ol

C19H22F3N5O3S — CID 169117720

IUPAC7-(2,6-difluoro-3-methylphenyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;1-methylsulfonylpiperidin-3-ol
SMILESCS(=O)(=O)N1CCCC(O)C1.Cc1ccc(F)c(-c2cc(F)c3cnc(N)nn23)c1F
InChIInChI=1S/C13H9F3N4.C6H13NO3S/c1-6-2-3-7(14)11(12(6)16)9-4-8(15)10-5-18-13(17)19-20(9)10;1-11(9,10)7-4-2-3-6(8)5-7/h2-5H,1H3,(H2,17,19);6,8H,2-5H2,1H3
InChIKeyOSLWCFVKMWHNBF-UHFFFAOYSA-N
MW457.48 g/mol
LogP2.11
Rot. Bonds2

About 7-(2,6-difluoro-3-methylphenyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;1-methylsulfonylpiperidin-3-ol

7-(2,6-difluoro-3-methylphenyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;1-methylsulfonylpiperidin-3-ol (PubChem CID 169117720) has the molecular formula C19H22F3N5O3S and a molecular weight of 457.48 g/mol. Its IUPAC name is 7-(2,6-difluoro-3-methylphenyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;1-methylsulfonylpiperidin-3-ol.

Molecular Properties

Compound Name7-(2,6-difluoro-3-methylphenyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;1-methylsulfonylpiperidin-3-ol
PubChem CID169117720
Molecular FormulaC19H22F3N5O3S
Molecular Weight457.48 g/mol
Exact Mass457.14
IUPAC Name7-(2,6-difluoro-3-methylphenyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;1-methylsulfonylpiperidin-3-ol
SMILESCS(=O)(=O)N1CCCC(O)C1.Cc1ccc(F)c(-c2cc(F)c3cnc(N)nn23)c1F
InChIInChI=1S/C13H9F3N4.C6H13NO3S/c1-6-2-3-7(14)11(12(6)16)9-4-8(15)10-5-18-13(17)19-20(9)10;1-11(9,10)7-4-2-3-6(8)5-7/h2-5H,1H3,(H2,17,19);6,8H,2-5H2,1H3
InChIKeyOSLWCFVKMWHNBF-UHFFFAOYSA-N
XLogP2.11
TPSA113.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

7-butan-2-yl-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;1-methylsulfonylpiperidin-3-ol
CID 169117679
1-cyclopropylsulfonylpiperidin-3-ol;7-[1-(difluoromethyl)cyclopropyl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 169117453
(3R,4R)-4-[[5-fluoro-7-(2,3,4,5,6-pentafluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
CID 170062961
7-(2,2-difluorocyclopentyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;3-fluoro-1-methylsulfonylpiperidine
CID 169117517
7-[3-(difluoromethyl)-2,6-difluorophenyl]-5-fluoro-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 170063850
7-cyclopentyl-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;1-methylsulfonylpiperidin-3-one
CID 169116976
(3R,4R)-4-[[5-fluoro-7-(5-fluoro-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
CID 169116972
6-(difluoromethyl)-5-fluoro-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine;3-fluoro-1-methylsulfonylpiperidine
CID 169117899
(3S)-1-methylsulfonylpiperidin-3-ol
CID 51698302
7-[2,6-difluoro-4-(1-methylcyclopropyl)phenyl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;oxan-3-ol
CID 169117739
5-bromo-2-fluoro-N-(1-methylsulfonylpiperidin-3-yl)benzamide
CID 47909698
5-fluoro-7-[4-methyl-5-(1,1,1-trifluoropropan-2-yl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;oxan-3-ol
CID 169117432

Frequently Asked Questions

What is the IUPAC name of 7-(2,6-difluoro-3-methylphenyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;1-methylsulfonylpiperidin-3-ol?
The IUPAC name of 7-(2,6-difluoro-3-methylphenyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;1-methylsulfonylpiperidin-3-ol (CID 169117720) is 7-(2,6-difluoro-3-methylphenyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;1-methylsulfonylpiperidin-3-ol.
What is the SMILES notation for 7-(2,6-difluoro-3-methylphenyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;1-methylsulfonylpiperidin-3-ol?
The canonical SMILES for 7-(2,6-difluoro-3-methylphenyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;1-methylsulfonylpiperidin-3-ol is CS(=O)(=O)N1CCCC(O)C1.Cc1ccc(F)c(-c2cc(F)c3cnc(N)nn23)c1F.
What is the InChIKey of 7-(2,6-difluoro-3-methylphenyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;1-methylsulfonylpiperidin-3-ol?
The InChIKey is OSLWCFVKMWHNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N4.C6H13NO3S/c1-6-2-3-7(14)11(12(6)16)9-4-8(15)10-5-18-13(17)19-20(9)10;1-11(9,10)7-4-2-3-6(8)5-7/h2-5H,1H3,(H2,17,19);6,8H,2-5H2,1H3.
What are the key properties of 7-(2,6-difluoro-3-methylphenyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;1-methylsulfonylpiperidin-3-ol?
7-(2,6-difluoro-3-methylphenyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;1-methylsulfonylpiperidin-3-ol has a molecular weight of 457.48 g/mol, XLogP of 2.11, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,6-difluoro-3-methylphenyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;1-methylsulfonylpiperidin-3-ol is sourced from PubChem (CID 169117720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).