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

C39H43ClF3N7O5 — CID 164719946

IUPAC3-[4-[4-[2-[4-[[2-chloro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione
SMILESCOc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(Cl)c1CC1CCN(CC(=O)C2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3C(F)(F)F)CC2)CC1
InChIInChI=1S/C39H43ClF3N7O5/c1-48-20-28(27-19-44-47-36(27)38(48)54)24-16-30(40)26(34(17-24)55-2)15-22-7-11-49(12-8-22)21-33(51)23-9-13-50(14-10-23)32-5-3-25(18-29(32)39(41,42)43)45-31-4-6-35(52)46-37(31)53/h3,5,16-20,22-23,31,45H,4,6-15,21H2,1-2H3,(H,44,47)(H,46,52,53)
InChIKeyMNVDHTFLKKJJIB-UHFFFAOYSA-N
MW782.26 g/mol
LogP5.57
Rot. Bonds10

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

3-[4-[4-[2-[4-[[2-chloro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione (PubChem CID 164719946) has the molecular formula C39H43ClF3N7O5 and a molecular weight of 782.26 g/mol. Its IUPAC name is 3-[4-[4-[2-[4-[[2-chloro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[4-[2-[4-[[2-chloro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione
PubChem CID164719946
Molecular FormulaC39H43ClF3N7O5
Molecular Weight782.26 g/mol
Exact Mass781.30
IUPAC Name3-[4-[4-[2-[4-[[2-chloro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione
SMILESCOc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(Cl)c1CC1CCN(CC(=O)C2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3C(F)(F)F)CC2)CC1
InChIInChI=1S/C39H43ClF3N7O5/c1-48-20-28(27-19-44-47-36(27)38(48)54)24-16-30(40)26(34(17-24)55-2)15-22-7-11-49(12-8-22)21-33(51)23-9-13-50(14-10-23)32-5-3-25(18-29(32)39(41,42)43)45-31-4-6-35(52)46-37(31)53/h3,5,16-20,22-23,31,45H,4,6-15,21H2,1-2H3,(H,44,47)(H,46,52,53)
InChIKeyMNVDHTFLKKJJIB-UHFFFAOYSA-N
XLogP5.57
TPSA141.66 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.26
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[4-[4-[2-[4-[[2-chloro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-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-[4-[2-[4-[[2-chloro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione?
The IUPAC name of 3-[4-[4-[2-[4-[[2-chloro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione (CID 164719946) is 3-[4-[4-[2-[4-[[2-chloro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[4-[2-[4-[[2-chloro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[4-[2-[4-[[2-chloro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione is COc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(Cl)c1CC1CCN(CC(=O)C2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3C(F)(F)F)CC2)CC1.
What is the InChIKey of 3-[4-[4-[2-[4-[[2-chloro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione?
The InChIKey is MNVDHTFLKKJJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43ClF3N7O5/c1-48-20-28(27-19-44-47-36(27)38(48)54)24-16-30(40)26(34(17-24)55-2)15-22-7-11-49(12-8-22)21-33(51)23-9-13-50(14-10-23)32-5-3-25(18-29(32)39(41,42)43)45-31-4-6-35(52)46-37(31)53/h3,5,16-20,22-23,31,45H,4,6-15,21H2,1-2H3,(H,44,47)(H,46,52,53).
What are the key properties of 3-[4-[4-[2-[4-[[2-chloro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione?
3-[4-[4-[2-[4-[[2-chloro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione has a molecular weight of 782.26 g/mol, XLogP of 5.57, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[2-[4-[[2-chloro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperidin-1-yl]acetyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione is sourced from PubChem (CID 164719946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).