1-[3-[4-[3,4-difluoro-2-(1,2,2-trifluoroethenylsulfanyl)phenyl]piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone

C22H21F5N4O2S — CID 177334114

IUPAC1-[3-[4-[3,4-difluoro-2-(1,2,2-trifluoroethenylsulfanyl)phenyl]piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone
SMILESCC(=O)N1CCc2c(C(=O)N3CCC(c4ccc(F)c(F)c4SC(F)=C(F)F)CC3)n[nH]c2C1
InChIInChI=1S/C22H21F5N4O2S/c1-11(32)31-9-6-14-16(10-31)28-29-18(14)22(33)30-7-4-12(5-8-30)13-2-3-15(23)17(24)19(13)34-21(27)20(25)26/h2-3,12H,4-10H2,1H3,(H,28,29)
InChIKeyFFXISYHGEAYPNL-UHFFFAOYSA-N
MW500.49 g/mol
LogP4.74
Rot. Bonds4

About 1-[3-[4-[3,4-difluoro-2-(1,2,2-trifluoroethenylsulfanyl)phenyl]piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone

1-[3-[4-[3,4-difluoro-2-(1,2,2-trifluoroethenylsulfanyl)phenyl]piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone (PubChem CID 177334114) has the molecular formula C22H21F5N4O2S and a molecular weight of 500.49 g/mol. Its IUPAC name is 1-[3-[4-[3,4-difluoro-2-(1,2,2-trifluoroethenylsulfanyl)phenyl]piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone.

Molecular Properties

Compound Name1-[3-[4-[3,4-difluoro-2-(1,2,2-trifluoroethenylsulfanyl)phenyl]piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone
PubChem CID177334114
Molecular FormulaC22H21F5N4O2S
Molecular Weight500.49 g/mol
Exact Mass500.13
IUPAC Name1-[3-[4-[3,4-difluoro-2-(1,2,2-trifluoroethenylsulfanyl)phenyl]piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone
SMILESCC(=O)N1CCc2c(C(=O)N3CCC(c4ccc(F)c(F)c4SC(F)=C(F)F)CC3)n[nH]c2C1
InChIInChI=1S/C22H21F5N4O2S/c1-11(32)31-9-6-14-16(10-31)28-29-18(14)22(33)30-7-4-12(5-8-30)13-2-3-15(23)17(24)19(13)34-21(27)20(25)26/h2-3,12H,4-10H2,1H3,(H,28,29)
InChIKeyFFXISYHGEAYPNL-UHFFFAOYSA-N
XLogP4.74
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.49
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[4-(3-fluoro-2-methylphenyl)piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone
CID 123990638
1-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]ethanone;[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(6-prop-1-en-2-yl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)methanone
CID 167574235
1-[3-[4-(2-ethyl-3,4-difluorophenyl)piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-3-methylbutan-1-one
CID 170244845
1-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-3-methylbutan-1-one
CID 118483401
[4-(2-ethyl-3,4-difluorophenyl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridin-3-yl)methanone
CID 170244141
1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]ethanone
CID 86268340
(6-cyclobutyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)-[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;[6-(cyclopropylmethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]-[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;1-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone;1-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone;[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(6-methyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)methanone
CID 158848488
4-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-3-methylbutanal
CID 118483530
[4-(2-chloro-3-fluorophenyl)piperidin-1-yl]-[6-(oxetan-3-yl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanone
CID 118489405
[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(5-piperazin-1-ylsulfanyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methanone
CID 166919322
6-acetyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylic acid
CID 110447010
(6-methylsulfanyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 171613793

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[3,4-difluoro-2-(1,2,2-trifluoroethenylsulfanyl)phenyl]piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone?
The IUPAC name of 1-[3-[4-[3,4-difluoro-2-(1,2,2-trifluoroethenylsulfanyl)phenyl]piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone (CID 177334114) is 1-[3-[4-[3,4-difluoro-2-(1,2,2-trifluoroethenylsulfanyl)phenyl]piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone.
What is the SMILES notation for 1-[3-[4-[3,4-difluoro-2-(1,2,2-trifluoroethenylsulfanyl)phenyl]piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone?
The canonical SMILES for 1-[3-[4-[3,4-difluoro-2-(1,2,2-trifluoroethenylsulfanyl)phenyl]piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone is CC(=O)N1CCc2c(C(=O)N3CCC(c4ccc(F)c(F)c4SC(F)=C(F)F)CC3)n[nH]c2C1.
What is the InChIKey of 1-[3-[4-[3,4-difluoro-2-(1,2,2-trifluoroethenylsulfanyl)phenyl]piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone?
The InChIKey is FFXISYHGEAYPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F5N4O2S/c1-11(32)31-9-6-14-16(10-31)28-29-18(14)22(33)30-7-4-12(5-8-30)13-2-3-15(23)17(24)19(13)34-21(27)20(25)26/h2-3,12H,4-10H2,1H3,(H,28,29).
What are the key properties of 1-[3-[4-[3,4-difluoro-2-(1,2,2-trifluoroethenylsulfanyl)phenyl]piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone?
1-[3-[4-[3,4-difluoro-2-(1,2,2-trifluoroethenylsulfanyl)phenyl]piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone has a molecular weight of 500.49 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[3,4-difluoro-2-(1,2,2-trifluoroethenylsulfanyl)phenyl]piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone is sourced from PubChem (CID 177334114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).