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

C39H46F2N8O6 — CID 164719936

IUPAC3-[3-(difluoromethyl)-4-[1-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione
SMILESCOc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(OC)c1CN1CCN(C(=O)CN2CCC(c3ccc(NC4CCC(=O)NC4=O)cc3C(F)F)CC2)CC1
InChIInChI=1S/C39H46F2N8O6/c1-46-20-29(28-19-42-45-36(28)39(46)53)24-16-32(54-2)30(33(17-24)55-3)21-48-12-14-49(15-13-48)35(51)22-47-10-8-23(9-11-47)26-5-4-25(18-27(26)37(40)41)43-31-6-7-34(50)44-38(31)52/h4-5,16-20,23,31,37,43H,6-15,21-22H2,1-3H3,(H,42,45)(H,44,50,52)
InChIKeyRKXXWSTUNLFFCK-UHFFFAOYSA-N
MW760.84 g/mol
LogP3.62
Rot. Bonds11

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

3-[3-(difluoromethyl)-4-[1-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione (PubChem CID 164719936) has the molecular formula C39H46F2N8O6 and a molecular weight of 760.84 g/mol. Its IUPAC name is 3-[3-(difluoromethyl)-4-[1-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-(difluoromethyl)-4-[1-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione
PubChem CID164719936
Molecular FormulaC39H46F2N8O6
Molecular Weight760.84 g/mol
Exact Mass760.35
IUPAC Name3-[3-(difluoromethyl)-4-[1-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione
SMILESCOc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(OC)c1CN1CCN(C(=O)CN2CCC(c3ccc(NC4CCC(=O)NC4=O)cc3C(F)F)CC2)CC1
InChIInChI=1S/C39H46F2N8O6/c1-46-20-29(28-19-42-45-36(28)39(46)53)24-16-32(54-2)30(33(17-24)55-3)21-48-12-14-49(15-13-48)35(51)22-47-10-8-23(9-11-47)26-5-4-25(18-27(26)37(40)41)43-31-6-7-34(50)44-38(31)52/h4-5,16-20,23,31,37,43H,6-15,21-22H2,1-3H3,(H,42,45)(H,44,50,52)
InChIKeyRKXXWSTUNLFFCK-UHFFFAOYSA-N
XLogP3.62
TPSA154.13 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.84
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-[3-(difluoromethyl)-4-[1-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)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-[3-(difluoromethyl)-4-[1-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione?
The IUPAC name of 3-[3-(difluoromethyl)-4-[1-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione (CID 164719936) is 3-[3-(difluoromethyl)-4-[1-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-(difluoromethyl)-4-[1-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione?
The canonical SMILES for 3-[3-(difluoromethyl)-4-[1-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione is COc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(OC)c1CN1CCN(C(=O)CN2CCC(c3ccc(NC4CCC(=O)NC4=O)cc3C(F)F)CC2)CC1.
What is the InChIKey of 3-[3-(difluoromethyl)-4-[1-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione?
The InChIKey is RKXXWSTUNLFFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46F2N8O6/c1-46-20-29(28-19-42-45-36(28)39(46)53)24-16-32(54-2)30(33(17-24)55-3)21-48-12-14-49(15-13-48)35(51)22-47-10-8-23(9-11-47)26-5-4-25(18-27(26)37(40)41)43-31-6-7-34(50)44-38(31)52/h4-5,16-20,23,31,37,43H,6-15,21-22H2,1-3H3,(H,42,45)(H,44,50,52).
What are the key properties of 3-[3-(difluoromethyl)-4-[1-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione?
3-[3-(difluoromethyl)-4-[1-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione has a molecular weight of 760.84 g/mol, XLogP of 3.62, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(difluoromethyl)-4-[1-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione is sourced from PubChem (CID 164719936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).