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

C38H42ClF2N7O5 — CID 163927088

IUPAC3-[4-[1-[2-[1-[[2-chloro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]acetyl]piperidin-4-yl]anilino]piperidine-2,6-dione
SMILESCOc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(Cl)c1CN1CCC(CC(=O)N2CCC(c3ccc(NC4CCC(=O)NC4=O)cc3)CC2)C(F)(F)C1
InChIInChI=1S/C38H42ClF2N7O5/c1-46-19-28(27-18-42-45-35(27)37(46)52)24-15-30(39)29(32(16-24)53-2)20-47-12-11-25(38(40,41)21-47)17-34(50)48-13-9-23(10-14-48)22-3-5-26(6-4-22)43-31-7-8-33(49)44-36(31)51/h3-6,15-16,18-19,23,25,31,43H,7-14,17,20-21H2,1-2H3,(H,42,45)(H,44,49,51)
InChIKeyRFKRCGLTYJYWFL-UHFFFAOYSA-N
MW750.25 g/mol
LogP5.06
Rot. Bonds9

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

3-[4-[1-[2-[1-[[2-chloro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]acetyl]piperidin-4-yl]anilino]piperidine-2,6-dione (PubChem CID 163927088) has the molecular formula C38H42ClF2N7O5 and a molecular weight of 750.25 g/mol. Its IUPAC name is 3-[4-[1-[2-[1-[[2-chloro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]acetyl]piperidin-4-yl]anilino]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[1-[2-[1-[[2-chloro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]acetyl]piperidin-4-yl]anilino]piperidine-2,6-dione
PubChem CID163927088
Molecular FormulaC38H42ClF2N7O5
Molecular Weight750.25 g/mol
Exact Mass749.29
IUPAC Name3-[4-[1-[2-[1-[[2-chloro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]acetyl]piperidin-4-yl]anilino]piperidine-2,6-dione
SMILESCOc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(Cl)c1CN1CCC(CC(=O)N2CCC(c3ccc(NC4CCC(=O)NC4=O)cc3)CC2)C(F)(F)C1
InChIInChI=1S/C38H42ClF2N7O5/c1-46-19-28(27-18-42-45-35(27)37(46)52)24-15-30(39)29(32(16-24)53-2)20-47-12-11-25(38(40,41)21-47)17-34(50)48-13-9-23(10-14-48)22-3-5-26(6-4-22)43-31-7-8-33(49)44-36(31)51/h3-6,15-16,18-19,23,25,31,43H,7-14,17,20-21H2,1-2H3,(H,42,45)(H,44,49,51)
InChIKeyRFKRCGLTYJYWFL-UHFFFAOYSA-N
XLogP5.06
TPSA141.66 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.25
LogP ≤ 55.06
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-[[2-chloro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]acetyl]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-[1-[[2-chloro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]acetyl]piperidin-4-yl]anilino]piperidine-2,6-dione?
The IUPAC name of 3-[4-[1-[2-[1-[[2-chloro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]acetyl]piperidin-4-yl]anilino]piperidine-2,6-dione (CID 163927088) is 3-[4-[1-[2-[1-[[2-chloro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]acetyl]piperidin-4-yl]anilino]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[1-[2-[1-[[2-chloro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]acetyl]piperidin-4-yl]anilino]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[1-[2-[1-[[2-chloro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]acetyl]piperidin-4-yl]anilino]piperidine-2,6-dione is COc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(Cl)c1CN1CCC(CC(=O)N2CCC(c3ccc(NC4CCC(=O)NC4=O)cc3)CC2)C(F)(F)C1.
What is the InChIKey of 3-[4-[1-[2-[1-[[2-chloro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]acetyl]piperidin-4-yl]anilino]piperidine-2,6-dione?
The InChIKey is RFKRCGLTYJYWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42ClF2N7O5/c1-46-19-28(27-18-42-45-35(27)37(46)52)24-15-30(39)29(32(16-24)53-2)20-47-12-11-25(38(40,41)21-47)17-34(50)48-13-9-23(10-14-48)22-3-5-26(6-4-22)43-31-7-8-33(49)44-36(31)51/h3-6,15-16,18-19,23,25,31,43H,7-14,17,20-21H2,1-2H3,(H,42,45)(H,44,49,51).
What are the key properties of 3-[4-[1-[2-[1-[[2-chloro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]acetyl]piperidin-4-yl]anilino]piperidine-2,6-dione?
3-[4-[1-[2-[1-[[2-chloro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]acetyl]piperidin-4-yl]anilino]piperidine-2,6-dione has a molecular weight of 750.25 g/mol, XLogP of 5.06, 9 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-[[2-chloro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]acetyl]piperidin-4-yl]anilino]piperidine-2,6-dione is sourced from PubChem (CID 163927088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).