N-[2-[4-[[4-[1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]-6-methoxypyrazolo[3,4-b]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

C39H44F3N9O5 — CID 155449146

IUPACN-[2-[4-[[4-[1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]-6-methoxypyrazolo[3,4-b]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCOc1nc2nn(C3CCC(CN4CCC(c5cccc6c5n(C)c(=O)n6C5CCC(O)NC5=O)CC4)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C39H44F3N9O5/c1-48-33-26(5-3-7-29(33)51(38(48)55)30-13-14-32(52)45-36(30)54)23-15-17-49(18-16-23)20-22-9-11-25(12-10-22)50-21-24-19-28(37(56-2)46-34(24)47-50)44-35(53)27-6-4-8-31(43-27)39(40,41)42/h3-8,19,21-23,25,30,32,52H,9-18,20H2,1-2H3,(H,44,53)(H,45,54)
InChIKeyVCBDPODMJYIHGP-UHFFFAOYSA-N
MW775.83 g/mol
LogP5.14
Rot. Bonds8

About N-[2-[4-[[4-[1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]-6-methoxypyrazolo[3,4-b]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

N-[2-[4-[[4-[1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]-6-methoxypyrazolo[3,4-b]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 155449146) has the molecular formula C39H44F3N9O5 and a molecular weight of 775.83 g/mol. Its IUPAC name is N-[2-[4-[[4-[1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]-6-methoxypyrazolo[3,4-b]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[4-[[4-[1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]-6-methoxypyrazolo[3,4-b]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID155449146
Molecular FormulaC39H44F3N9O5
Molecular Weight775.83 g/mol
Exact Mass775.34
IUPAC NameN-[2-[4-[[4-[1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]-6-methoxypyrazolo[3,4-b]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCOc1nc2nn(C3CCC(CN4CCC(c5cccc6c5n(C)c(=O)n6C5CCC(O)NC5=O)CC4)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C39H44F3N9O5/c1-48-33-26(5-3-7-29(33)51(38(48)55)30-13-14-32(52)45-36(30)54)23-15-17-49(18-16-23)20-22-9-11-25(12-10-22)50-21-24-19-28(37(56-2)46-34(24)47-50)44-35(53)27-6-4-8-31(43-27)39(40,41)42/h3-8,19,21-23,25,30,32,52H,9-18,20H2,1-2H3,(H,44,53)(H,45,54)
InChIKeyVCBDPODMJYIHGP-UHFFFAOYSA-N
XLogP5.14
TPSA161.43 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500775.83
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze N-[2-[4-[[4-[1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]-6-methoxypyrazolo[3,4-b]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[4-[1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]-6-methoxypyrazolo[3,4-b]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[2-[4-[[4-[1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]-6-methoxypyrazolo[3,4-b]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 155449146) is N-[2-[4-[[4-[1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]-6-methoxypyrazolo[3,4-b]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[2-[4-[[4-[1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]-6-methoxypyrazolo[3,4-b]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[2-[4-[[4-[1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]-6-methoxypyrazolo[3,4-b]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is COc1nc2nn(C3CCC(CN4CCC(c5cccc6c5n(C)c(=O)n6C5CCC(O)NC5=O)CC4)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1.
What is the InChIKey of N-[2-[4-[[4-[1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]-6-methoxypyrazolo[3,4-b]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is VCBDPODMJYIHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44F3N9O5/c1-48-33-26(5-3-7-29(33)51(38(48)55)30-13-14-32(52)45-36(30)54)23-15-17-49(18-16-23)20-22-9-11-25(12-10-22)50-21-24-19-28(37(56-2)46-34(24)47-50)44-35(53)27-6-4-8-31(43-27)39(40,41)42/h3-8,19,21-23,25,30,32,52H,9-18,20H2,1-2H3,(H,44,53)(H,45,54).
What are the key properties of N-[2-[4-[[4-[1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]-6-methoxypyrazolo[3,4-b]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
N-[2-[4-[[4-[1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]-6-methoxypyrazolo[3,4-b]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 775.83 g/mol, XLogP of 5.14, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[4-[1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]-6-methoxypyrazolo[3,4-b]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 155449146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).