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

C37H40F6N8O2 — CID 166854731

IUPAC[5-[(5-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methoxy]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
SMILESCN1Cc2[nH]nc(C(ON3Cc4[nH]nc(C(=O)N5CCC(c6ccccc6C(F)(F)F)CC5)c4C3)N3CCC(c4ccccc4C(F)(F)F)CC3)c2C1
InChIInChI=1S/C37H40F6N8O2/c1-48-18-26-30(20-48)44-47-33(26)35(50-16-12-23(13-17-50)25-7-3-5-9-29(25)37(41,42)43)53-51-19-27-31(21-51)45-46-32(27)34(52)49-14-10-22(11-15-49)24-6-2-4-8-28(24)36(38,39)40/h2-9,22-23,35H,10-21H2,1H3,(H,44,47)(H,45,46)
InChIKeyPDIGFLWCIBPLBS-UHFFFAOYSA-N
MW742.77 g/mol
LogP6.96
Rot. Bonds7

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

[5-[(5-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methoxy]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone (PubChem CID 166854731) has the molecular formula C37H40F6N8O2 and a molecular weight of 742.77 g/mol. Its IUPAC name is [5-[(5-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methoxy]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[5-[(5-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methoxy]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
PubChem CID166854731
Molecular FormulaC37H40F6N8O2
Molecular Weight742.77 g/mol
Exact Mass742.32
IUPAC Name[5-[(5-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methoxy]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
SMILESCN1Cc2[nH]nc(C(ON3Cc4[nH]nc(C(=O)N5CCC(c6ccccc6C(F)(F)F)CC5)c4C3)N3CCC(c4ccccc4C(F)(F)F)CC3)c2C1
InChIInChI=1S/C37H40F6N8O2/c1-48-18-26-30(20-48)44-47-33(26)35(50-16-12-23(13-17-50)25-7-3-5-9-29(25)37(41,42)43)53-51-19-27-31(21-51)45-46-32(27)34(52)49-14-10-22(11-15-49)24-6-2-4-8-28(24)36(38,39)40/h2-9,22-23,35H,10-21H2,1H3,(H,44,47)(H,45,46)
InChIKeyPDIGFLWCIBPLBS-UHFFFAOYSA-N
XLogP6.96
TPSA96.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.77
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

(5-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 86268144
1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]ethanone
CID 86268340
N-methyl-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide
CID 137456594
(5-propyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 159729524
(5-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 86270342
5-methyl-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,7-dihydro-1H-pyrazolo[4,3-c]pyridin-6-one
CID 142498956
[(3aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(5-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methanone
CID 130378121
2-methyl-1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]butan-1-one
CID 138678097
(5-methylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;molecular hydrogen
CID 159508512
(6-methylsulfanyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 171613793
(6-tert-butylsulfonyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 86270150
[6-(methoxymethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 86268953

Frequently Asked Questions

What is the IUPAC name of [5-[(5-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methoxy]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
The IUPAC name of [5-[(5-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methoxy]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone (CID 166854731) is [5-[(5-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methoxy]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone.
What is the SMILES notation for [5-[(5-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methoxy]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
The canonical SMILES for [5-[(5-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methoxy]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone is CN1Cc2[nH]nc(C(ON3Cc4[nH]nc(C(=O)N5CCC(c6ccccc6C(F)(F)F)CC5)c4C3)N3CCC(c4ccccc4C(F)(F)F)CC3)c2C1.
What is the InChIKey of [5-[(5-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methoxy]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
The InChIKey is PDIGFLWCIBPLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40F6N8O2/c1-48-18-26-30(20-48)44-47-33(26)35(50-16-12-23(13-17-50)25-7-3-5-9-29(25)37(41,42)43)53-51-19-27-31(21-51)45-46-32(27)34(52)49-14-10-22(11-15-49)24-6-2-4-8-28(24)36(38,39)40/h2-9,22-23,35H,10-21H2,1H3,(H,44,47)(H,45,46).
What are the key properties of [5-[(5-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methoxy]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
[5-[(5-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methoxy]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone has a molecular weight of 742.77 g/mol, XLogP of 6.96, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(5-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methoxy]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone is sourced from PubChem (CID 166854731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).