1-[3-[[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]propan-1-one

C22H25F5N4O2 — CID 123790468

IUPAC1-[3-[[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]propan-1-one
SMILESCCC(=O)N1CCc2c(C(O)N3CCC(c4ccc(F)c(F)c4C(F)(F)F)CC3)n[nH]c2C1
InChIInChI=1S/C22H25F5N4O2/c1-2-17(32)31-10-7-14-16(11-31)28-29-20(14)21(33)30-8-5-12(6-9-30)13-3-4-15(23)19(24)18(13)22(25,26)27/h3-4,12,21,33H,2,5-11H2,1H3,(H,28,29)
InChIKeyKJUIEIYKTPXSPS-UHFFFAOYSA-N
MW472.46 g/mol
LogP3.87
Rot. Bonds4

About 1-[3-[[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]propan-1-one

1-[3-[[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]propan-1-one (PubChem CID 123790468) has the molecular formula C22H25F5N4O2 and a molecular weight of 472.46 g/mol. Its IUPAC name is 1-[3-[[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-[[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]propan-1-one
PubChem CID123790468
Molecular FormulaC22H25F5N4O2
Molecular Weight472.46 g/mol
Exact Mass472.19
IUPAC Name1-[3-[[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]propan-1-one
SMILESCCC(=O)N1CCc2c(C(O)N3CCC(c4ccc(F)c(F)c4C(F)(F)F)CC3)n[nH]c2C1
InChIInChI=1S/C22H25F5N4O2/c1-2-17(32)31-10-7-14-16(11-31)28-29-20(14)21(33)30-8-5-12(6-9-30)13-3-4-15(23)19(24)18(13)22(25,26)27/h3-4,12,21,33H,2,5-11H2,1H3,(H,28,29)
InChIKeyKJUIEIYKTPXSPS-UHFFFAOYSA-N
XLogP3.87
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.46
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[3-[[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]propan-1-one with MolForge

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Related Compounds

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
1-[3-[hydroxy-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propan-1-one
CID 138592647
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
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
1-[3-[hydroxy-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-3-methylbutan-1-one
CID 138592666
[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(2-methoxyethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone
CID 118483498
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
[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-pyridin-3-ylmethanone
CID 118483351
[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
1-[3-[hydroxy-[4-[4-[5-(2-methoxyacetyl)-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-5-yl]-2-methoxyethanone
CID 137456809
5-(cyclopropylmethyl)-3-[[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole
CID 123987108
1-[3-[[4-[3,5-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone
CID 166919512

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]propan-1-one?
The IUPAC name of 1-[3-[[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]propan-1-one (CID 123790468) is 1-[3-[[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]propan-1-one.
What is the SMILES notation for 1-[3-[[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]propan-1-one?
The canonical SMILES for 1-[3-[[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]propan-1-one is CCC(=O)N1CCc2c(C(O)N3CCC(c4ccc(F)c(F)c4C(F)(F)F)CC3)n[nH]c2C1.
What is the InChIKey of 1-[3-[[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]propan-1-one?
The InChIKey is KJUIEIYKTPXSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F5N4O2/c1-2-17(32)31-10-7-14-16(11-31)28-29-20(14)21(33)30-8-5-12(6-9-30)13-3-4-15(23)19(24)18(13)22(25,26)27/h3-4,12,21,33H,2,5-11H2,1H3,(H,28,29).
What are the key properties of 1-[3-[[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]propan-1-one?
1-[3-[[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]propan-1-one has a molecular weight of 472.46 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-hydroxymethyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]propan-1-one is sourced from PubChem (CID 123790468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).