N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-2-(trifluoromethyl)pyrimidine-4-carboxamide

C41H46F3N9O5 — CID 155448932

IUPACN-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-2-(trifluoromethyl)pyrimidine-4-carboxamide
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(C3CCN(CC4CCC(n5cc6cc(NC(=O)c7ccnc(C(F)(F)F)n7)c(C(C)(C)O)cc6n5)CC4)CC3)c21
InChIInChI=1S/C41H46F3N9O5/c1-40(2,58)28-20-30-25(19-31(28)46-36(55)29-13-16-45-38(47-29)41(42,43)44)22-52(49-30)26-9-7-23(8-10-26)21-51-17-14-24(15-18-51)27-5-4-6-32-35(27)50(3)39(57)53(32)33-11-12-34(54)48-37(33)56/h4-6,13,16,19-20,22-24,26,33,58H,7-12,14-15,17-18,21H2,1-3H3,(H,46,55)(H,48,54,56)
InChIKeyVOWZOWHJVPHNQO-UHFFFAOYSA-N
MW801.87 g/mol
LogP5.57
Rot. Bonds8

About N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-2-(trifluoromethyl)pyrimidine-4-carboxamide

N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-2-(trifluoromethyl)pyrimidine-4-carboxamide (PubChem CID 155448932) has the molecular formula C41H46F3N9O5 and a molecular weight of 801.87 g/mol. Its IUPAC name is N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-2-(trifluoromethyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-2-(trifluoromethyl)pyrimidine-4-carboxamide
PubChem CID155448932
Molecular FormulaC41H46F3N9O5
Molecular Weight801.87 g/mol
Exact Mass801.36
IUPAC NameN-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-2-(trifluoromethyl)pyrimidine-4-carboxamide
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(C3CCN(CC4CCC(n5cc6cc(NC(=O)c7ccnc(C(F)(F)F)n7)c(C(C)(C)O)cc6n5)CC4)CC3)c21
InChIInChI=1S/C41H46F3N9O5/c1-40(2,58)28-20-30-25(19-31(28)46-36(55)29-13-16-45-38(47-29)41(42,43)44)22-52(49-30)26-9-7-23(8-10-26)21-51-17-14-24(15-18-51)27-5-4-6-32-35(27)50(3)39(57)53(32)33-11-12-34(54)48-37(33)56/h4-6,13,16,19-20,22-24,26,33,58H,7-12,14-15,17-18,21H2,1-3H3,(H,46,55)(H,48,54,56)
InChIKeyVOWZOWHJVPHNQO-UHFFFAOYSA-N
XLogP5.57
TPSA169.27 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500801.87
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-2-(trifluoromethyl)pyrimidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-2-(trifluoromethyl)pyrimidine-4-carboxamide?
The IUPAC name of N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-2-(trifluoromethyl)pyrimidine-4-carboxamide (CID 155448932) is N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-2-(trifluoromethyl)pyrimidine-4-carboxamide.
What is the SMILES notation for N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-2-(trifluoromethyl)pyrimidine-4-carboxamide?
The canonical SMILES for N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-2-(trifluoromethyl)pyrimidine-4-carboxamide is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(C3CCN(CC4CCC(n5cc6cc(NC(=O)c7ccnc(C(F)(F)F)n7)c(C(C)(C)O)cc6n5)CC4)CC3)c21.
What is the InChIKey of N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-2-(trifluoromethyl)pyrimidine-4-carboxamide?
The InChIKey is VOWZOWHJVPHNQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46F3N9O5/c1-40(2,58)28-20-30-25(19-31(28)46-36(55)29-13-16-45-38(47-29)41(42,43)44)22-52(49-30)26-9-7-23(8-10-26)21-51-17-14-24(15-18-51)27-5-4-6-32-35(27)50(3)39(57)53(32)33-11-12-34(54)48-37(33)56/h4-6,13,16,19-20,22-24,26,33,58H,7-12,14-15,17-18,21H2,1-3H3,(H,46,55)(H,48,54,56).
What are the key properties of N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-2-(trifluoromethyl)pyrimidine-4-carboxamide?
N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-2-(trifluoromethyl)pyrimidine-4-carboxamide has a molecular weight of 801.87 g/mol, XLogP of 5.57, 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-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-2-(trifluoromethyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 155448932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).