N-[2-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperidin-1-yl]methyl]cyclohexyl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

C47H54F3N9O5 — CID 155449580

IUPACN-[2-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperidin-1-yl]methyl]cyclohexyl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CCCC3CCN(CC4CCC(n5cc6cc(NC(=O)c7cccc(C(F)(F)F)n7)c(N7C[C@@H]8C[C@H]7CO8)cc6n5)CC4)CC3)c21
InChIInChI=1S/C47H54F3N9O5/c1-55-43-30(7-3-9-38(43)59(46(55)63)39-15-16-42(60)53-45(39)62)6-2-5-28-17-19-56(20-18-28)24-29-11-13-32(14-12-29)58-25-31-21-37(52-44(61)35-8-4-10-41(51-35)47(48,49)50)40(23-36(31)54-58)57-26-34-22-33(57)27-64-34/h3-4,7-10,21,23,25,28-29,32-34,39H,2,5-6,11-20,22,24,26-27H2,1H3,(H,52,61)(H,53,60,62)/t29?,32?,33-,34-,39?/m0/s1
InChIKeyXDRWFHLFIKNPNC-URMXFIFYSA-N
MW882.00 g/mol
LogP6.78
Rot. Bonds11

About N-[2-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperidin-1-yl]methyl]cyclohexyl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

N-[2-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperidin-1-yl]methyl]cyclohexyl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 155449580) has the molecular formula C47H54F3N9O5 and a molecular weight of 882.00 g/mol. Its IUPAC name is N-[2-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperidin-1-yl]methyl]cyclohexyl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperidin-1-yl]methyl]cyclohexyl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID155449580
Molecular FormulaC47H54F3N9O5
Molecular Weight882.00 g/mol
Exact Mass881.42
IUPAC NameN-[2-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperidin-1-yl]methyl]cyclohexyl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CCCC3CCN(CC4CCC(n5cc6cc(NC(=O)c7cccc(C(F)(F)F)n7)c(N7C[C@@H]8C[C@H]7CO8)cc6n5)CC4)CC3)c21
InChIInChI=1S/C47H54F3N9O5/c1-55-43-30(7-3-9-38(43)59(46(55)63)39-15-16-42(60)53-45(39)62)6-2-5-28-17-19-56(20-18-28)24-29-11-13-32(14-12-29)58-25-31-21-37(52-44(61)35-8-4-10-41(51-35)47(48,49)50)40(23-36(31)54-58)57-26-34-22-33(57)27-64-34/h3-4,7-10,21,23,25,28-29,32-34,39H,2,5-6,11-20,22,24,26-27H2,1H3,(H,52,61)(H,53,60,62)/t29?,32?,33-,34-,39?/m0/s1
InChIKeyXDRWFHLFIKNPNC-URMXFIFYSA-N
XLogP6.78
TPSA148.62 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500882.00
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[2-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperidin-1-yl]methyl]cyclohexyl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperidin-1-yl]methyl]cyclohexyl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[2-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperidin-1-yl]methyl]cyclohexyl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 155449580) is N-[2-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperidin-1-yl]methyl]cyclohexyl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[2-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperidin-1-yl]methyl]cyclohexyl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[2-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperidin-1-yl]methyl]cyclohexyl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CCCC3CCN(CC4CCC(n5cc6cc(NC(=O)c7cccc(C(F)(F)F)n7)c(N7C[C@@H]8C[C@H]7CO8)cc6n5)CC4)CC3)c21.
What is the InChIKey of N-[2-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperidin-1-yl]methyl]cyclohexyl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is XDRWFHLFIKNPNC-URMXFIFYSA-N. The full InChI is InChI=1S/C47H54F3N9O5/c1-55-43-30(7-3-9-38(43)59(46(55)63)39-15-16-42(60)53-45(39)62)6-2-5-28-17-19-56(20-18-28)24-29-11-13-32(14-12-29)58-25-31-21-37(52-44(61)35-8-4-10-41(51-35)47(48,49)50)40(23-36(31)54-58)57-26-34-22-33(57)27-64-34/h3-4,7-10,21,23,25,28-29,32-34,39H,2,5-6,11-20,22,24,26-27H2,1H3,(H,52,61)(H,53,60,62)/t29?,32?,33-,34-,39?/m0/s1.
What are the key properties of N-[2-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperidin-1-yl]methyl]cyclohexyl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
N-[2-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperidin-1-yl]methyl]cyclohexyl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 882.00 g/mol, XLogP of 6.78, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperidin-1-yl]methyl]cyclohexyl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 155449580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).