6-(difluoromethyl)-5-fluoro-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine;3-fluoro-1-methylsulfonylpiperidine

C16H23F4N5O2S — CID 169117899

IUPAC6-(difluoromethyl)-5-fluoro-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine;3-fluoro-1-methylsulfonylpiperidine
SMILESCC(C)c1c(C(F)F)c(F)c2cnc(N)nn12.CS(=O)(=O)N1CCCC(F)C1
InChIInChI=1S/C10H11F3N4.C6H12FNO2S/c1-4(2)8-6(9(12)13)7(11)5-3-15-10(14)16-17(5)8;1-11(9,10)8-4-2-3-6(7)5-8/h3-4,9H,1-2H3,(H2,14,16);6H,2-5H2,1H3
InChIKeyPVKBNDGAVCIZOY-UHFFFAOYSA-N
MW425.45 g/mol
LogP2.89
Rot. Bonds3

About 6-(difluoromethyl)-5-fluoro-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine;3-fluoro-1-methylsulfonylpiperidine

6-(difluoromethyl)-5-fluoro-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine;3-fluoro-1-methylsulfonylpiperidine (PubChem CID 169117899) has the molecular formula C16H23F4N5O2S and a molecular weight of 425.45 g/mol. Its IUPAC name is 6-(difluoromethyl)-5-fluoro-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine;3-fluoro-1-methylsulfonylpiperidine.

Molecular Properties

Compound Name6-(difluoromethyl)-5-fluoro-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine;3-fluoro-1-methylsulfonylpiperidine
PubChem CID169117899
Molecular FormulaC16H23F4N5O2S
Molecular Weight425.45 g/mol
Exact Mass425.15
IUPAC Name6-(difluoromethyl)-5-fluoro-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine;3-fluoro-1-methylsulfonylpiperidine
SMILESCC(C)c1c(C(F)F)c(F)c2cnc(N)nn12.CS(=O)(=O)N1CCCC(F)C1
InChIInChI=1S/C10H11F3N4.C6H12FNO2S/c1-4(2)8-6(9(12)13)7(11)5-3-15-10(14)16-17(5)8;1-11(9,10)8-4-2-3-6(7)5-8/h3-4,9H,1-2H3,(H2,14,16);6H,2-5H2,1H3
InChIKeyPVKBNDGAVCIZOY-UHFFFAOYSA-N
XLogP2.89
TPSA93.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-(2,2-difluorocyclopentyl)-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;3-fluoro-1-methylsulfonylpiperidine
CID 169117517
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
6-ethynyl-5-fluoro-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 169117852
1-cyclopropylsulfonylpiperidin-3-ol;7-[1-(difluoromethyl)cyclopropyl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 169117453
7-cyclopentyl-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-amine;1-methylsulfonylpiperidin-3-one
CID 169116976
(3S,4R)-4-[[6-(difluoromethyl)-5-fluoro-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol
CID 169118013
5-methyl-2-[(3R)-1-methylsulfonylpiperidin-3-yl]-1,3-thiazole
CID 124966701
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
[1-(3-fluoro-2-pyridinyl)-2-(1-methylsulfonylpiperidin-3-yl)ethyl]hydrazine
CID 105257833
2-(1-methylsulfonylpiperidin-3-yl)-1-pyrimidin-2-ylethanamine
CID 79610285
5-fluoro-4-N-(1-methylsulfonylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 156533351

Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethyl)-5-fluoro-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine;3-fluoro-1-methylsulfonylpiperidine?
The IUPAC name of 6-(difluoromethyl)-5-fluoro-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine;3-fluoro-1-methylsulfonylpiperidine (CID 169117899) is 6-(difluoromethyl)-5-fluoro-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine;3-fluoro-1-methylsulfonylpiperidine.
What is the SMILES notation for 6-(difluoromethyl)-5-fluoro-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine;3-fluoro-1-methylsulfonylpiperidine?
The canonical SMILES for 6-(difluoromethyl)-5-fluoro-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine;3-fluoro-1-methylsulfonylpiperidine is CC(C)c1c(C(F)F)c(F)c2cnc(N)nn12.CS(=O)(=O)N1CCCC(F)C1.
What is the InChIKey of 6-(difluoromethyl)-5-fluoro-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine;3-fluoro-1-methylsulfonylpiperidine?
The InChIKey is PVKBNDGAVCIZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N4.C6H12FNO2S/c1-4(2)8-6(9(12)13)7(11)5-3-15-10(14)16-17(5)8;1-11(9,10)8-4-2-3-6(7)5-8/h3-4,9H,1-2H3,(H2,14,16);6H,2-5H2,1H3.
What are the key properties of 6-(difluoromethyl)-5-fluoro-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine;3-fluoro-1-methylsulfonylpiperidine?
6-(difluoromethyl)-5-fluoro-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine;3-fluoro-1-methylsulfonylpiperidine has a molecular weight of 425.45 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethyl)-5-fluoro-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine;3-fluoro-1-methylsulfonylpiperidine is sourced from PubChem (CID 169117899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).