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

C37H41F3N8O5 — CID 164719937

IUPAC3-[4-[1-[2-[4-[[4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione
SMILESCn1cc(-c2ccc(CN3CCN(C(=O)CN4CCC(c5ccc(NC6CCC(=O)NC6=O)cc5)CC4)CC3)c(OC(F)(F)F)c2)c2cn[nH]c2c1=O
InChIInChI=1S/C37H41F3N8O5/c1-45-21-29(28-19-41-44-34(28)36(45)52)25-2-3-26(31(18-25)53-37(38,39)40)20-47-14-16-48(17-15-47)33(50)22-46-12-10-24(11-13-46)23-4-6-27(7-5-23)42-30-8-9-32(49)43-35(30)51/h2-7,18-19,21,24,30,42H,8-17,20,22H2,1H3,(H,41,44)(H,43,49,51)
InChIKeyDVXQRZKMEPESKL-UHFFFAOYSA-N
MW734.78 g/mol
LogP3.57
Rot. Bonds9

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

3-[4-[1-[2-[4-[[4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione (PubChem CID 164719937) has the molecular formula C37H41F3N8O5 and a molecular weight of 734.78 g/mol. Its IUPAC name is 3-[4-[1-[2-[4-[[4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[1-[2-[4-[[4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione
PubChem CID164719937
Molecular FormulaC37H41F3N8O5
Molecular Weight734.78 g/mol
Exact Mass734.32
IUPAC Name3-[4-[1-[2-[4-[[4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione
SMILESCn1cc(-c2ccc(CN3CCN(C(=O)CN4CCC(c5ccc(NC6CCC(=O)NC6=O)cc5)CC4)CC3)c(OC(F)(F)F)c2)c2cn[nH]c2c1=O
InChIInChI=1S/C37H41F3N8O5/c1-45-21-29(28-19-41-44-34(28)36(45)52)25-2-3-26(31(18-25)53-37(38,39)40)20-47-14-16-48(17-15-47)33(50)22-46-12-10-24(11-13-46)23-4-6-27(7-5-23)42-30-8-9-32(49)43-35(30)51/h2-7,18-19,21,24,30,42H,8-17,20,22H2,1H3,(H,41,44)(H,43,49,51)
InChIKeyDVXQRZKMEPESKL-UHFFFAOYSA-N
XLogP3.57
TPSA144.90 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500734.78
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[2-[4-[[4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione?
The IUPAC name of 3-[4-[1-[2-[4-[[4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione (CID 164719937) is 3-[4-[1-[2-[4-[[4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[1-[2-[4-[[4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[1-[2-[4-[[4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione is Cn1cc(-c2ccc(CN3CCN(C(=O)CN4CCC(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-[1-[2-[4-[[4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione?
The InChIKey is DVXQRZKMEPESKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41F3N8O5/c1-45-21-29(28-19-41-44-34(28)36(45)52)25-2-3-26(31(18-25)53-37(38,39)40)20-47-14-16-48(17-15-47)33(50)22-46-12-10-24(11-13-46)23-4-6-27(7-5-23)42-30-8-9-32(49)43-35(30)51/h2-7,18-19,21,24,30,42H,8-17,20,22H2,1H3,(H,41,44)(H,43,49,51).
What are the key properties of 3-[4-[1-[2-[4-[[4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione?
3-[4-[1-[2-[4-[[4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione has a molecular weight of 734.78 g/mol, XLogP of 3.57, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-[2-[4-[[4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione is sourced from PubChem (CID 164719937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).