2-[4-[[(3S,4S)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]-6-methoxy-N-[3-(trifluoromethyl)phenyl]indazole-5-carboxamide

C41H43F4N7O5 — CID 176641058

IUPAC2-[4-[[(3S,4S)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]-6-methoxy-N-[3-(trifluoromethyl)phenyl]indazole-5-carboxamide
SMILESCOc1cc2nn(C3CCC(CN4CC[C@@H](c5cccc6c5n(C)c(=O)n6C5CCC(=O)NC5=O)[C@H](F)C4)CC3)cc2cc1C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C41H43F4N7O5/c1-49-37-29(7-4-8-33(37)52(40(49)56)34-13-14-36(53)47-39(34)55)28-15-16-50(22-31(28)42)20-23-9-11-27(12-10-23)51-21-24-17-30(35(57-2)19-32(24)48-51)38(54)46-26-6-3-5-25(18-26)41(43,44)45/h3-8,17-19,21,23,27-28,31,34H,9-16,20,22H2,1-2H3,(H,46,54)(H,47,53,55)/t23?,27?,28-,31+,34?/m0/s1
InChIKeyCHVKEUKBHIQPLC-OYGYPDOXSA-N
MW789.83 g/mol
LogP6.51
Rot. Bonds8

About 2-[4-[[(3S,4S)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]-6-methoxy-N-[3-(trifluoromethyl)phenyl]indazole-5-carboxamide

2-[4-[[(3S,4S)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]-6-methoxy-N-[3-(trifluoromethyl)phenyl]indazole-5-carboxamide (PubChem CID 176641058) has the molecular formula C41H43F4N7O5 and a molecular weight of 789.83 g/mol. Its IUPAC name is 2-[4-[[(3S,4S)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]-6-methoxy-N-[3-(trifluoromethyl)phenyl]indazole-5-carboxamide.

Molecular Properties

Compound Name2-[4-[[(3S,4S)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]-6-methoxy-N-[3-(trifluoromethyl)phenyl]indazole-5-carboxamide
PubChem CID176641058
Molecular FormulaC41H43F4N7O5
Molecular Weight789.83 g/mol
Exact Mass789.33
IUPAC Name2-[4-[[(3S,4S)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]-6-methoxy-N-[3-(trifluoromethyl)phenyl]indazole-5-carboxamide
SMILESCOc1cc2nn(C3CCC(CN4CC[C@@H](c5cccc6c5n(C)c(=O)n6C5CCC(=O)NC5=O)[C@H](F)C4)CC3)cc2cc1C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C41H43F4N7O5/c1-49-37-29(7-4-8-33(37)52(40(49)56)34-13-14-36(53)47-39(34)55)28-15-16-50(22-31(28)42)20-23-9-11-27(12-10-23)51-21-24-17-30(35(57-2)19-32(24)48-51)38(54)46-26-6-3-5-25(18-26)41(43,44)45/h3-8,17-19,21,23,27-28,31,34H,9-16,20,22H2,1-2H3,(H,46,54)(H,47,53,55)/t23?,27?,28-,31+,34?/m0/s1
InChIKeyCHVKEUKBHIQPLC-OYGYPDOXSA-N
XLogP6.51
TPSA132.49 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.83
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[4-[[(3S,4S)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]-6-methoxy-N-[3-(trifluoromethyl)phenyl]indazole-5-carboxamide with MolForge

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Related Compounds

6-methoxy-N-(1-methyl-2-oxo-3-pyridinyl)-2-[4-(2-oxo-1-pyridinyl)cyclohexyl]indazole-5-carboxamide
CID 170227781
US20240374588, Example 58
CID 172354339
US20240374588, Example 34
CID 172354496
US20240374588, Example 57
CID 172354551
US20240374588, Example 35
CID 172879121
N-[2-(cyclopropylmethoxy)ethyl]-2-[[1-[4-(4-fluorophenoxy)benzoyl]piperidin-2-yl]methyl]-4-(2,2,2-trifluoroethoxy)indazole-5-carboxamide
CID 89601666
2-[[1-[4-(4-fluorophenoxy)benzoyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-4-(2,2,2-trifluoroethoxy)indazole-5-carboxamide
CID 117690975
N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-2-[2-ethyl-5-(4-methylphenyl)-5-oxopentyl]-4-methoxyindazole-5-carboxamide
CID 145584527
N-[2-(cyclopropylmethoxy)ethyl]-4-(difluoromethoxy)-2-[[1-[4-(4-fluorophenoxy)benzoyl]piperidin-2-yl]methyl]indazole-5-carboxamide
CID 151984422
4-anilino-N-cyclopropyl-6-[4-[4-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]triazol-1-yl]butylcarbamoyl]-3-fluorophenyl]-7-methoxyquinoline-3-carboxamide
CID 153542867
N-[2-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 155437443
N-[2-[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidine-1-carbonyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 155437680

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3S,4S)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]-6-methoxy-N-[3-(trifluoromethyl)phenyl]indazole-5-carboxamide?
The IUPAC name of 2-[4-[[(3S,4S)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]-6-methoxy-N-[3-(trifluoromethyl)phenyl]indazole-5-carboxamide (CID 176641058) is 2-[4-[[(3S,4S)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]-6-methoxy-N-[3-(trifluoromethyl)phenyl]indazole-5-carboxamide.
What is the SMILES notation for 2-[4-[[(3S,4S)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]-6-methoxy-N-[3-(trifluoromethyl)phenyl]indazole-5-carboxamide?
The canonical SMILES for 2-[4-[[(3S,4S)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]-6-methoxy-N-[3-(trifluoromethyl)phenyl]indazole-5-carboxamide is COc1cc2nn(C3CCC(CN4CC[C@@H](c5cccc6c5n(C)c(=O)n6C5CCC(=O)NC5=O)[C@H](F)C4)CC3)cc2cc1C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[4-[[(3S,4S)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]-6-methoxy-N-[3-(trifluoromethyl)phenyl]indazole-5-carboxamide?
The InChIKey is CHVKEUKBHIQPLC-OYGYPDOXSA-N. The full InChI is InChI=1S/C41H43F4N7O5/c1-49-37-29(7-4-8-33(37)52(40(49)56)34-13-14-36(53)47-39(34)55)28-15-16-50(22-31(28)42)20-23-9-11-27(12-10-23)51-21-24-17-30(35(57-2)19-32(24)48-51)38(54)46-26-6-3-5-25(18-26)41(43,44)45/h3-8,17-19,21,23,27-28,31,34H,9-16,20,22H2,1-2H3,(H,46,54)(H,47,53,55)/t23?,27?,28-,31+,34?/m0/s1.
What are the key properties of 2-[4-[[(3S,4S)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]-6-methoxy-N-[3-(trifluoromethyl)phenyl]indazole-5-carboxamide?
2-[4-[[(3S,4S)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]-6-methoxy-N-[3-(trifluoromethyl)phenyl]indazole-5-carboxamide has a molecular weight of 789.83 g/mol, XLogP of 6.51, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3S,4S)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]-6-methoxy-N-[3-(trifluoromethyl)phenyl]indazole-5-carboxamide is sourced from PubChem (CID 176641058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).