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

C36H40F3N7O4 — CID 163654997

IUPAC3-[4-[4-[1-[[4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione
SMILESCn1cc(-c2ccc(CN3CCC(C4CCN(c5ccc(NC6CCC(=O)NC6=O)cc5)CC4)CC3)c(OC(F)(F)F)c2)c2cn[nH]c2c1=O
InChIInChI=1S/C36H40F3N7O4/c1-44-21-29(28-19-40-43-33(28)35(44)49)24-2-3-25(31(18-24)50-36(37,38)39)20-45-14-10-22(11-15-45)23-12-16-46(17-13-23)27-6-4-26(5-7-27)41-30-8-9-32(47)42-34(30)48/h2-7,18-19,21-23,30,41H,8-17,20H2,1H3,(H,40,43)(H,42,47,48)
InChIKeyIPLKMYUUFLTDBQ-UHFFFAOYSA-N
MW691.76 g/mol
LogP5.17
Rot. Bonds8

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

3-[4-[4-[1-[[4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione (PubChem CID 163654997) has the molecular formula C36H40F3N7O4 and a molecular weight of 691.76 g/mol. Its IUPAC name is 3-[4-[4-[1-[[4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[4-[1-[[4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione
PubChem CID163654997
Molecular FormulaC36H40F3N7O4
Molecular Weight691.76 g/mol
Exact Mass691.31
IUPAC Name3-[4-[4-[1-[[4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione
SMILESCn1cc(-c2ccc(CN3CCC(C4CCN(c5ccc(NC6CCC(=O)NC6=O)cc5)CC4)CC3)c(OC(F)(F)F)c2)c2cn[nH]c2c1=O
InChIInChI=1S/C36H40F3N7O4/c1-44-21-29(28-19-40-43-33(28)35(44)49)24-2-3-25(31(18-24)50-36(37,38)39)20-45-14-10-22(11-15-45)23-12-16-46(17-13-23)27-6-4-26(5-7-27)41-30-8-9-32(47)42-34(30)48/h2-7,18-19,21-23,30,41H,8-17,20H2,1H3,(H,40,43)(H,42,47,48)
InChIKeyIPLKMYUUFLTDBQ-UHFFFAOYSA-N
XLogP5.17
TPSA124.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.76
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[1-[[4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione?
The IUPAC name of 3-[4-[4-[1-[[4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione (CID 163654997) is 3-[4-[4-[1-[[4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[4-[1-[[4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[4-[1-[[4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione is Cn1cc(-c2ccc(CN3CCC(C4CCN(c5ccc(NC6CCC(=O)NC6=O)cc5)CC4)CC3)c(OC(F)(F)F)c2)c2cn[nH]c2c1=O.
What is the InChIKey of 3-[4-[4-[1-[[4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione?
The InChIKey is IPLKMYUUFLTDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40F3N7O4/c1-44-21-29(28-19-40-43-33(28)35(44)49)24-2-3-25(31(18-24)50-36(37,38)39)20-45-14-10-22(11-15-45)23-12-16-46(17-13-23)27-6-4-26(5-7-27)41-30-8-9-32(47)42-34(30)48/h2-7,18-19,21-23,30,41H,8-17,20H2,1H3,(H,40,43)(H,42,47,48).
What are the key properties of 3-[4-[4-[1-[[4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione?
3-[4-[4-[1-[[4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione has a molecular weight of 691.76 g/mol, XLogP of 5.17, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[1-[[4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione is sourced from PubChem (CID 163654997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).