3-[4-[1-(cyclohexylmethyl)piperidin-4-yl]-5-methoxy-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;molecular hydrogen;N-(1H-pyrazolo[3,4-c]pyridin-5-yl)-6-(trifluoromethyl)pyridine-2-carboxamide

C39H48F3N9O5 — CID 164568042

IUPAC3-[4-[1-(cyclohexylmethyl)piperidin-4-yl]-5-methoxy-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;molecular hydrogen;N-(1H-pyrazolo[3,4-c]pyridin-5-yl)-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCOc1ccc2c(c1C1CCN(CC3CCCCC3)CC1)n(C)c(=O)n2C1CCC(=O)NC1=O.O=C(Nc1cc2cn[nH]c2cn1)c1cccc(C(F)(F)F)n1.[H][H].[H][H]
InChIInChI=1S/C26H36N4O4.C13H8F3N5O.2H2/c1-28-24-19(30(26(28)33)20-9-11-22(31)27-25(20)32)8-10-21(34-2)23(24)18-12-14-29(15-13-18)16-17-6-4-3-5-7-17;14-13(15,16)10-3-1-2-8(19-10)12(22)20-11-4-7-5-18-21-9(7)6-17-11;;/h8,10,17-18,20H,3-7,9,11-16H2,1-2H3,(H,27,31,32);1-6H,(H,18,21)(H,17,20,22);2*1H
InChIKeyGWODIYOULKNNDC-UHFFFAOYSA-N
MW779.87 g/mol
LogP6.20
Rot. Bonds7

About 3-[4-[1-(cyclohexylmethyl)piperidin-4-yl]-5-methoxy-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;molecular hydrogen;N-(1H-pyrazolo[3,4-c]pyridin-5-yl)-6-(trifluoromethyl)pyridine-2-carboxamide

3-[4-[1-(cyclohexylmethyl)piperidin-4-yl]-5-methoxy-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;molecular hydrogen;N-(1H-pyrazolo[3,4-c]pyridin-5-yl)-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 164568042) has the molecular formula C39H48F3N9O5 and a molecular weight of 779.87 g/mol. Its IUPAC name is 3-[4-[1-(cyclohexylmethyl)piperidin-4-yl]-5-methoxy-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;molecular hydrogen;N-(1H-pyrazolo[3,4-c]pyridin-5-yl)-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name3-[4-[1-(cyclohexylmethyl)piperidin-4-yl]-5-methoxy-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;molecular hydrogen;N-(1H-pyrazolo[3,4-c]pyridin-5-yl)-6-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID164568042
Molecular FormulaC39H48F3N9O5
Molecular Weight779.87 g/mol
Exact Mass779.37
IUPAC Name3-[4-[1-(cyclohexylmethyl)piperidin-4-yl]-5-methoxy-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;molecular hydrogen;N-(1H-pyrazolo[3,4-c]pyridin-5-yl)-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCOc1ccc2c(c1C1CCN(CC3CCCCC3)CC1)n(C)c(=O)n2C1CCC(=O)NC1=O.O=C(Nc1cc2cn[nH]c2cn1)c1cccc(C(F)(F)F)n1.[H][H].[H][H]
InChIInChI=1S/C26H36N4O4.C13H8F3N5O.2H2/c1-28-24-19(30(26(28)33)20-9-11-22(31)27-25(20)32)8-10-21(34-2)23(24)18-12-14-29(15-13-18)16-17-6-4-3-5-7-17;14-13(15,16)10-3-1-2-8(19-10)12(22)20-11-4-7-5-18-21-9(7)6-17-11;;/h8,10,17-18,20H,3-7,9,11-16H2,1-2H3,(H,27,31,32);1-6H,(H,18,21)(H,17,20,22);2*1H
InChIKeyGWODIYOULKNNDC-UHFFFAOYSA-N
XLogP6.20
TPSA169.13 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500779.87
LogP ≤ 56.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-[4-[1-(cyclohexylmethyl)piperidin-4-yl]-5-methoxy-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;molecular hydrogen;N-(1H-pyrazolo[3,4-c]pyridin-5-yl)-6-(trifluoromethyl)pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(cyclohexylmethyl)piperidin-4-yl]-5-methoxy-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;molecular hydrogen;N-(1H-pyrazolo[3,4-c]pyridin-5-yl)-6-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of 3-[4-[1-(cyclohexylmethyl)piperidin-4-yl]-5-methoxy-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;molecular hydrogen;N-(1H-pyrazolo[3,4-c]pyridin-5-yl)-6-(trifluoromethyl)pyridine-2-carboxamide (CID 164568042) is 3-[4-[1-(cyclohexylmethyl)piperidin-4-yl]-5-methoxy-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;molecular hydrogen;N-(1H-pyrazolo[3,4-c]pyridin-5-yl)-6-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for 3-[4-[1-(cyclohexylmethyl)piperidin-4-yl]-5-methoxy-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;molecular hydrogen;N-(1H-pyrazolo[3,4-c]pyridin-5-yl)-6-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for 3-[4-[1-(cyclohexylmethyl)piperidin-4-yl]-5-methoxy-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;molecular hydrogen;N-(1H-pyrazolo[3,4-c]pyridin-5-yl)-6-(trifluoromethyl)pyridine-2-carboxamide is COc1ccc2c(c1C1CCN(CC3CCCCC3)CC1)n(C)c(=O)n2C1CCC(=O)NC1=O.O=C(Nc1cc2cn[nH]c2cn1)c1cccc(C(F)(F)F)n1.[H][H].[H][H].
What is the InChIKey of 3-[4-[1-(cyclohexylmethyl)piperidin-4-yl]-5-methoxy-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;molecular hydrogen;N-(1H-pyrazolo[3,4-c]pyridin-5-yl)-6-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is GWODIYOULKNNDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O4.C13H8F3N5O.2H2/c1-28-24-19(30(26(28)33)20-9-11-22(31)27-25(20)32)8-10-21(34-2)23(24)18-12-14-29(15-13-18)16-17-6-4-3-5-7-17;14-13(15,16)10-3-1-2-8(19-10)12(22)20-11-4-7-5-18-21-9(7)6-17-11;;/h8,10,17-18,20H,3-7,9,11-16H2,1-2H3,(H,27,31,32);1-6H,(H,18,21)(H,17,20,22);2*1H.
What are the key properties of 3-[4-[1-(cyclohexylmethyl)piperidin-4-yl]-5-methoxy-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;molecular hydrogen;N-(1H-pyrazolo[3,4-c]pyridin-5-yl)-6-(trifluoromethyl)pyridine-2-carboxamide?
3-[4-[1-(cyclohexylmethyl)piperidin-4-yl]-5-methoxy-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;molecular hydrogen;N-(1H-pyrazolo[3,4-c]pyridin-5-yl)-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 779.87 g/mol, XLogP of 6.20, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(cyclohexylmethyl)piperidin-4-yl]-5-methoxy-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;molecular hydrogen;N-(1H-pyrazolo[3,4-c]pyridin-5-yl)-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 164568042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).