[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(5-ethyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methanone

C20H21F5N4O — CID 118483474

IUPAC[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(5-ethyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methanone
SMILESCCN1Cc2[nH]nc(C(=O)N3CCC(c4ccc(F)c(F)c4C(F)(F)F)CC3)c2C1
InChIInChI=1S/C20H21F5N4O/c1-2-28-9-13-15(10-28)26-27-18(13)19(30)29-7-5-11(6-8-29)12-3-4-14(21)17(22)16(12)20(23,24)25/h3-4,11H,2,5-10H2,1H3,(H,26,27)
InChIKeyYOWKPWSHXYIUJQ-UHFFFAOYSA-N
MW428.41 g/mol
LogP4.06
Rot. Bonds3

About [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(5-ethyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methanone

[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(5-ethyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methanone (PubChem CID 118483474) has the molecular formula C20H21F5N4O and a molecular weight of 428.41 g/mol. Its IUPAC name is [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(5-ethyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methanone.

Molecular Properties

Compound Name[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(5-ethyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methanone
PubChem CID118483474
Molecular FormulaC20H21F5N4O
Molecular Weight428.41 g/mol
Exact Mass428.16
IUPAC Name[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(5-ethyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methanone
SMILESCCN1Cc2[nH]nc(C(=O)N3CCC(c4ccc(F)c(F)c4C(F)(F)F)CC3)c2C1
InChIInChI=1S/C20H21F5N4O/c1-2-28-9-13-15(10-28)26-27-18(13)19(30)29-7-5-11(6-8-29)12-3-4-14(21)17(22)16(12)20(23,24)25/h3-4,11H,2,5-10H2,1H3,(H,26,27)
InChIKeyYOWKPWSHXYIUJQ-UHFFFAOYSA-N
XLogP4.06
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.41
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(5-ethyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methanone with MolForge

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Related Compounds

Tinlarebant
CID 92044505
[4-[3,4-Difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(3,3,3-trifluoropropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone
CID 118483410
3-[4-[3,4-Difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridine-6-carbonitrile
CID 118483425
1-[3-[4-[3,5-Bis(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl]ethanone
CID 118483501
1-[3-[4-[3-Fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl]ethanone
CID 118483546
3,4-dihydro-1H-isoquinolin-2-yl-(5-methyl-1H-pyrazol-3-yl)methanone
CID 20918269
1-(4-Fluorophenyl)-2-[4-(5-methyl-2H-pyrazole-3-carbonyl)-piperazin-1-yl]ethanone
CID 24811418
[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
CID 72195779
US8853212, DDP-4 Inhibitor 10
CID 68269333
US10022354, Example 156
CID 121279662
US10022354, Example 155
CID 121279664
US10022354, Example 157
CID 121279666

Frequently Asked Questions

What is the IUPAC name of [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(5-ethyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methanone?
The IUPAC name of [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(5-ethyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methanone (CID 118483474) is [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(5-ethyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methanone.
What is the SMILES notation for [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(5-ethyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methanone?
The canonical SMILES for [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(5-ethyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methanone is CCN1Cc2[nH]nc(C(=O)N3CCC(c4ccc(F)c(F)c4C(F)(F)F)CC3)c2C1.
What is the InChIKey of [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(5-ethyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methanone?
The InChIKey is YOWKPWSHXYIUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F5N4O/c1-2-28-9-13-15(10-28)26-27-18(13)19(30)29-7-5-11(6-8-29)12-3-4-14(21)17(22)16(12)20(23,24)25/h3-4,11H,2,5-10H2,1H3,(H,26,27).
What are the key properties of [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(5-ethyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methanone?
[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(5-ethyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methanone has a molecular weight of 428.41 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(5-ethyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methanone is sourced from PubChem (CID 118483474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).