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

C39H43F4N7O5 — CID 164719860

IUPAC3-[4-[1-[2-[4-[[2-fluoro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione
SMILESCOc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(F)c1CC1CCN(CC(=O)N2CCC(c3ccc(NC4CCC(=O)NC4=O)cc3C(F)(F)F)CC2)CC1
InChIInChI=1S/C39H43F4N7O5/c1-48-20-29(28-19-44-47-36(28)38(48)54)24-16-31(40)27(33(17-24)55-2)15-22-7-11-49(12-8-22)21-35(52)50-13-9-23(10-14-50)26-4-3-25(18-30(26)39(41,42)43)45-32-5-6-34(51)46-37(32)53/h3-4,16-20,22-23,32,45H,5-15,21H2,1-2H3,(H,44,47)(H,46,51,53)
InChIKeyPNELDUXSCMAHDU-UHFFFAOYSA-N
MW765.81 g/mol
LogP4.97
Rot. Bonds9

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

3-[4-[1-[2-[4-[[2-fluoro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione (PubChem CID 164719860) has the molecular formula C39H43F4N7O5 and a molecular weight of 765.81 g/mol. Its IUPAC name is 3-[4-[1-[2-[4-[[2-fluoro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[1-[2-[4-[[2-fluoro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione
PubChem CID164719860
Molecular FormulaC39H43F4N7O5
Molecular Weight765.81 g/mol
Exact Mass765.33
IUPAC Name3-[4-[1-[2-[4-[[2-fluoro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione
SMILESCOc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(F)c1CC1CCN(CC(=O)N2CCC(c3ccc(NC4CCC(=O)NC4=O)cc3C(F)(F)F)CC2)CC1
InChIInChI=1S/C39H43F4N7O5/c1-48-20-29(28-19-44-47-36(28)38(48)54)24-16-31(40)27(33(17-24)55-2)15-22-7-11-49(12-8-22)21-35(52)50-13-9-23(10-14-50)26-4-3-25(18-30(26)39(41,42)43)45-32-5-6-34(51)46-37(32)53/h3-4,16-20,22-23,32,45H,5-15,21H2,1-2H3,(H,44,47)(H,46,51,53)
InChIKeyPNELDUXSCMAHDU-UHFFFAOYSA-N
XLogP4.97
TPSA141.66 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500765.81
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[4-[1-[2-[4-[[2-fluoro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-4-yl]-3-(trifluoromethyl)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-[[2-fluoro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione?
The IUPAC name of 3-[4-[1-[2-[4-[[2-fluoro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione (CID 164719860) is 3-[4-[1-[2-[4-[[2-fluoro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[1-[2-[4-[[2-fluoro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[1-[2-[4-[[2-fluoro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione is COc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(F)c1CC1CCN(CC(=O)N2CCC(c3ccc(NC4CCC(=O)NC4=O)cc3C(F)(F)F)CC2)CC1.
What is the InChIKey of 3-[4-[1-[2-[4-[[2-fluoro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione?
The InChIKey is PNELDUXSCMAHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43F4N7O5/c1-48-20-29(28-19-44-47-36(28)38(48)54)24-16-31(40)27(33(17-24)55-2)15-22-7-11-49(12-8-22)21-35(52)50-13-9-23(10-14-50)26-4-3-25(18-30(26)39(41,42)43)45-32-5-6-34(51)46-37(32)53/h3-4,16-20,22-23,32,45H,5-15,21H2,1-2H3,(H,44,47)(H,46,51,53).
What are the key properties of 3-[4-[1-[2-[4-[[2-fluoro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione?
3-[4-[1-[2-[4-[[2-fluoro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione has a molecular weight of 765.81 g/mol, XLogP of 4.97, 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-[4-[[2-fluoro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-4-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione is sourced from PubChem (CID 164719860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).