7-(2,2-difluorocyclopentyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;3-fluoro-1-methylsulfonylpiperidine

C17H23F4N5O2S — CID 169117517

IUPAC7-(2,2-difluorocyclopentyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;3-fluoro-1-methylsulfonylpiperidine
SMILESCS(=O)(=O)N1CCCC(F)C1.Nc1ncc2c(F)cc(C3CCCC3(F)F)n2n1
InChIInChI=1S/C11H11F3N4.C6H12FNO2S/c12-7-4-8(6-2-1-3-11(6,13)14)18-9(7)5-16-10(15)17-18;1-11(9,10)8-4-2-3-6(7)5-8/h4-6H,1-3H2,(H2,15,17);6H,2-5H2,1H3
InChIKeyAQQFNRKYDHYKRD-UHFFFAOYSA-N
MW437.46 g/mol
LogP2.73
Rot. Bonds2

About 7-(2,2-difluorocyclopentyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;3-fluoro-1-methylsulfonylpiperidine

7-(2,2-difluorocyclopentyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;3-fluoro-1-methylsulfonylpiperidine (PubChem CID 169117517) has the molecular formula C17H23F4N5O2S and a molecular weight of 437.46 g/mol. Its IUPAC name is 7-(2,2-difluorocyclopentyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;3-fluoro-1-methylsulfonylpiperidine.

Molecular Properties

Compound Name7-(2,2-difluorocyclopentyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;3-fluoro-1-methylsulfonylpiperidine
PubChem CID169117517
Molecular FormulaC17H23F4N5O2S
Molecular Weight437.46 g/mol
Exact Mass437.15
IUPAC Name7-(2,2-difluorocyclopentyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;3-fluoro-1-methylsulfonylpiperidine
SMILESCS(=O)(=O)N1CCCC(F)C1.Nc1ncc2c(F)cc(C3CCCC3(F)F)n2n1
InChIInChI=1S/C11H11F3N4.C6H12FNO2S/c12-7-4-8(6-2-1-3-11(6,13)14)18-9(7)5-16-10(15)17-18;1-11(9,10)8-4-2-3-6(7)5-8/h4-6H,1-3H2,(H2,15,17);6H,2-5H2,1H3
InChIKeyAQQFNRKYDHYKRD-UHFFFAOYSA-N
XLogP2.73
TPSA93.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-cyclopentyl-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;1-methylsulfonylpiperidin-3-one
CID 169116976
6-(difluoromethyl)-5-fluoro-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine;3-fluoro-1-methylsulfonylpiperidine
CID 169117899
7-butan-2-yl-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;1-methylsulfonylpiperidin-3-ol
CID 169117679
7-(2,6-difluoro-3-methylphenyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;1-methylsulfonylpiperidin-3-ol
CID 169117720
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-(oxan-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
CID 170060832
5-methyl-2-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,3-thiazole
CID 124966701
(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
5-fluoro-7-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;oxan-3-ol
CID 169117104
(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
5-fluoro-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]-7-[5-(2,2,2-trifluoroethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 169117179
2-methyl-3-[(3S)-1-methylsulfonylpiperidin-3-yl]pyrazine
CID 95817357

Frequently Asked Questions

What is the IUPAC name of 7-(2,2-difluorocyclopentyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;3-fluoro-1-methylsulfonylpiperidine?
The IUPAC name of 7-(2,2-difluorocyclopentyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;3-fluoro-1-methylsulfonylpiperidine (CID 169117517) is 7-(2,2-difluorocyclopentyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;3-fluoro-1-methylsulfonylpiperidine.
What is the SMILES notation for 7-(2,2-difluorocyclopentyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;3-fluoro-1-methylsulfonylpiperidine?
The canonical SMILES for 7-(2,2-difluorocyclopentyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;3-fluoro-1-methylsulfonylpiperidine is CS(=O)(=O)N1CCCC(F)C1.Nc1ncc2c(F)cc(C3CCCC3(F)F)n2n1.
What is the InChIKey of 7-(2,2-difluorocyclopentyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;3-fluoro-1-methylsulfonylpiperidine?
The InChIKey is AQQFNRKYDHYKRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N4.C6H12FNO2S/c12-7-4-8(6-2-1-3-11(6,13)14)18-9(7)5-16-10(15)17-18;1-11(9,10)8-4-2-3-6(7)5-8/h4-6H,1-3H2,(H2,15,17);6H,2-5H2,1H3.
What are the key properties of 7-(2,2-difluorocyclopentyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;3-fluoro-1-methylsulfonylpiperidine?
7-(2,2-difluorocyclopentyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;3-fluoro-1-methylsulfonylpiperidine has a molecular weight of 437.46 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,2-difluorocyclopentyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;3-fluoro-1-methylsulfonylpiperidine is sourced from PubChem (CID 169117517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).