3-[4-[1-[2-[1-[[4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione

C39H43F6N7O4 — CID 158711255

IUPAC3-[4-[1-[2-[1-[[4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione
SMILESCn1cc(-c2ccc(CN3CCC(CCN4CCC(c5ccc(NC6CCC(=O)NC6=O)cc5C(F)(F)F)CC4)CC3)c(OC(F)(F)F)c2)c2cn[nH]c2c1=O
InChIInChI=1S/C39H43F6N7O4/c1-50-22-30(29-20-46-49-35(29)37(50)55)25-2-3-26(33(18-25)56-39(43,44)45)21-52-14-9-23(10-15-52)8-13-51-16-11-24(12-17-51)28-5-4-27(19-31(28)38(40,41)42)47-32-6-7-34(53)48-36(32)54/h2-5,18-20,22-24,32,47H,6-17,21H2,1H3,(H,46,49)(H,48,53,54)
InChIKeyIITCRQWBEWKBQJ-UHFFFAOYSA-N
MW787.81 g/mol
LogP6.54
Rot. Bonds10

About 3-[4-[1-[2-[1-[[4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione

3-[4-[1-[2-[1-[[4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione (PubChem CID 158711255) has the molecular formula C39H43F6N7O4 and a molecular weight of 787.81 g/mol. Its IUPAC name is 3-[4-[1-[2-[1-[[4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[1-[2-[1-[[4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione
PubChem CID158711255
Molecular FormulaC39H43F6N7O4
Molecular Weight787.81 g/mol
Exact Mass787.33
IUPAC Name3-[4-[1-[2-[1-[[4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione
SMILESCn1cc(-c2ccc(CN3CCC(CCN4CCC(c5ccc(NC6CCC(=O)NC6=O)cc5C(F)(F)F)CC4)CC3)c(OC(F)(F)F)c2)c2cn[nH]c2c1=O
InChIInChI=1S/C39H43F6N7O4/c1-50-22-30(29-20-46-49-35(29)37(50)55)25-2-3-26(33(18-25)56-39(43,44)45)21-52-14-9-23(10-15-52)8-13-51-16-11-24(12-17-51)28-5-4-27(19-31(28)38(40,41)42)47-32-6-7-34(53)48-36(32)54/h2-5,18-20,22-24,32,47H,6-17,21H2,1H3,(H,46,49)(H,48,53,54)
InChIKeyIITCRQWBEWKBQJ-UHFFFAOYSA-N
XLogP6.54
TPSA124.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.81
LogP ≤ 56.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[4-[1-[2-[1-[[4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[2-[1-[[4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione?
The IUPAC name of 3-[4-[1-[2-[1-[[4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione (CID 158711255) is 3-[4-[1-[2-[1-[[4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[1-[2-[1-[[4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[1-[2-[1-[[4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione is Cn1cc(-c2ccc(CN3CCC(CCN4CCC(c5ccc(NC6CCC(=O)NC6=O)cc5C(F)(F)F)CC4)CC3)c(OC(F)(F)F)c2)c2cn[nH]c2c1=O.
What is the InChIKey of 3-[4-[1-[2-[1-[[4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione?
The InChIKey is IITCRQWBEWKBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43F6N7O4/c1-50-22-30(29-20-46-49-35(29)37(50)55)25-2-3-26(33(18-25)56-39(43,44)45)21-52-14-9-23(10-15-52)8-13-51-16-11-24(12-17-51)28-5-4-27(19-31(28)38(40,41)42)47-32-6-7-34(53)48-36(32)54/h2-5,18-20,22-24,32,47H,6-17,21H2,1H3,(H,46,49)(H,48,53,54).
What are the key properties of 3-[4-[1-[2-[1-[[4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione?
3-[4-[1-[2-[1-[[4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione has a molecular weight of 787.81 g/mol, XLogP of 6.54, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-[2-[1-[[4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione is sourced from PubChem (CID 158711255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).