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

C40H42FN7O4 — CID 166729761

IUPAC3-[4-[1-[[2-[[2-fluoro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione
SMILESCOc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(F)c1CN1Cc2ccc(CN3CCC(c4ccc(NC5CCC(=O)NC5=O)cc4)CC3)cc2C1
InChIInChI=1S/C40H42FN7O4/c1-46-22-32(31-18-42-45-38(31)40(46)51)28-16-34(41)33(36(17-28)52-2)23-48-20-27-4-3-24(15-29(27)21-48)19-47-13-11-26(12-14-47)25-5-7-30(8-6-25)43-35-9-10-37(49)44-39(35)50/h3-8,15-18,22,26,35,43H,9-14,19-21,23H2,1-2H3,(H,42,45)(H,44,49,50)
InChIKeyCDZBCXNRRLFBBI-UHFFFAOYSA-N
MW703.82 g/mol
LogP5.19
Rot. Bonds9

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

3-[4-[1-[[2-[[2-fluoro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione (PubChem CID 166729761) has the molecular formula C40H42FN7O4 and a molecular weight of 703.82 g/mol. Its IUPAC name is 3-[4-[1-[[2-[[2-fluoro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[1-[[2-[[2-fluoro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione
PubChem CID166729761
Molecular FormulaC40H42FN7O4
Molecular Weight703.82 g/mol
Exact Mass703.33
IUPAC Name3-[4-[1-[[2-[[2-fluoro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione
SMILESCOc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(F)c1CN1Cc2ccc(CN3CCC(c4ccc(NC5CCC(=O)NC5=O)cc4)CC3)cc2C1
InChIInChI=1S/C40H42FN7O4/c1-46-22-32(31-18-42-45-38(31)40(46)51)28-16-34(41)33(36(17-28)52-2)23-48-20-27-4-3-24(15-29(27)21-48)19-47-13-11-26(12-14-47)25-5-7-30(8-6-25)43-35-9-10-37(49)44-39(35)50/h3-8,15-18,22,26,35,43H,9-14,19-21,23H2,1-2H3,(H,42,45)(H,44,49,50)
InChIKeyCDZBCXNRRLFBBI-UHFFFAOYSA-N
XLogP5.19
TPSA124.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.82
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[4-[1-[[2-[[2-fluoro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-1,3-dihydroisoindol-5-yl]methyl]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-[[2-fluoro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione?
The IUPAC name of 3-[4-[1-[[2-[[2-fluoro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione (CID 166729761) is 3-[4-[1-[[2-[[2-fluoro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[1-[[2-[[2-fluoro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[1-[[2-[[2-fluoro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione is COc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(F)c1CN1Cc2ccc(CN3CCC(c4ccc(NC5CCC(=O)NC5=O)cc4)CC3)cc2C1.
What is the InChIKey of 3-[4-[1-[[2-[[2-fluoro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione?
The InChIKey is CDZBCXNRRLFBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42FN7O4/c1-46-22-32(31-18-42-45-38(31)40(46)51)28-16-34(41)33(36(17-28)52-2)23-48-20-27-4-3-24(15-29(27)21-48)19-47-13-11-26(12-14-47)25-5-7-30(8-6-25)43-35-9-10-37(49)44-39(35)50/h3-8,15-18,22,26,35,43H,9-14,19-21,23H2,1-2H3,(H,42,45)(H,44,49,50).
What are the key properties of 3-[4-[1-[[2-[[2-fluoro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione?
3-[4-[1-[[2-[[2-fluoro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione has a molecular weight of 703.82 g/mol, XLogP of 5.19, 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-[[2-fluoro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione is sourced from PubChem (CID 166729761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).