N-[1-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-2-hydroxy-3-methyl-2H-benzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C37H44F3N11O4 — CID 156823456

IUPACN-[1-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-2-hydroxy-3-methyl-2H-benzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN(CC1CCC(n2cc(NC(=O)c3cnn4cccnc34)c(C(F)(F)F)n2)CC1)C1CCN(c2cccc3c2N(C)C(O)N3C2CCC(=O)NC2=O)CC1
InChIInChI=1S/C37H44F3N11O4/c1-46(23-13-17-48(18-14-23)27-5-3-6-28-31(27)47(2)36(55)51(28)29-11-12-30(52)44-35(29)54)20-22-7-9-24(10-8-22)50-21-26(32(45-50)37(38,39)40)43-34(53)25-19-42-49-16-4-15-41-33(25)49/h3-6,15-16,19,21-24,29,36,55H,7-14,17-18,20H2,1-2H3,(H,43,53)(H,44,52,54)
InChIKeyCMRPDNYYAFDMTQ-UHFFFAOYSA-N
MW763.83 g/mol
LogP3.87
Rot. Bonds8

About N-[1-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-2-hydroxy-3-methyl-2H-benzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[1-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-2-hydroxy-3-methyl-2H-benzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 156823456) has the molecular formula C37H44F3N11O4 and a molecular weight of 763.83 g/mol. Its IUPAC name is N-[1-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-2-hydroxy-3-methyl-2H-benzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[1-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-2-hydroxy-3-methyl-2H-benzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID156823456
Molecular FormulaC37H44F3N11O4
Molecular Weight763.83 g/mol
Exact Mass763.35
IUPAC NameN-[1-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-2-hydroxy-3-methyl-2H-benzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN(CC1CCC(n2cc(NC(=O)c3cnn4cccnc34)c(C(F)(F)F)n2)CC1)C1CCN(c2cccc3c2N(C)C(O)N3C2CCC(=O)NC2=O)CC1
InChIInChI=1S/C37H44F3N11O4/c1-46(23-13-17-48(18-14-23)27-5-3-6-28-31(27)47(2)36(55)51(28)29-11-12-30(52)44-35(29)54)20-22-7-9-24(10-8-22)50-21-26(32(45-50)37(38,39)40)43-34(53)25-19-42-49-16-4-15-41-33(25)49/h3-6,15-16,19,21-24,29,36,55H,7-14,17-18,20H2,1-2H3,(H,43,53)(H,44,52,54)
InChIKeyCMRPDNYYAFDMTQ-UHFFFAOYSA-N
XLogP3.87
TPSA156.47 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.83
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze N-[1-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-2-hydroxy-3-methyl-2H-benzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-2-hydroxy-3-methyl-2H-benzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[1-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-2-hydroxy-3-methyl-2H-benzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 156823456) is N-[1-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-2-hydroxy-3-methyl-2H-benzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[1-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-2-hydroxy-3-methyl-2H-benzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[1-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-2-hydroxy-3-methyl-2H-benzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CN(CC1CCC(n2cc(NC(=O)c3cnn4cccnc34)c(C(F)(F)F)n2)CC1)C1CCN(c2cccc3c2N(C)C(O)N3C2CCC(=O)NC2=O)CC1.
What is the InChIKey of N-[1-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-2-hydroxy-3-methyl-2H-benzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is CMRPDNYYAFDMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44F3N11O4/c1-46(23-13-17-48(18-14-23)27-5-3-6-28-31(27)47(2)36(55)51(28)29-11-12-30(52)44-35(29)54)20-22-7-9-24(10-8-22)50-21-26(32(45-50)37(38,39)40)43-34(53)25-19-42-49-16-4-15-41-33(25)49/h3-6,15-16,19,21-24,29,36,55H,7-14,17-18,20H2,1-2H3,(H,43,53)(H,44,52,54).
What are the key properties of N-[1-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-2-hydroxy-3-methyl-2H-benzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[1-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-2-hydroxy-3-methyl-2H-benzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 763.83 g/mol, XLogP of 3.87, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-2-hydroxy-3-methyl-2H-benzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 156823456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).