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

C37H45F2N11O4 — CID 156823463

IUPACN-[3-(difluoromethyl)-1-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-2-hydroxy-3-methyl-2H-benzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN(CC1CCC(n2cc(NC(=O)c3cnn4cccnc34)c(C(F)F)n2)CC1)C1CCN(c2cccc3c2N(C)C(O)N3C2CCC(=O)NC2=O)CC1
InChIInChI=1S/C37H45F2N11O4/c1-45(23-13-17-47(18-14-23)27-5-3-6-28-32(27)46(2)37(54)50(28)29-11-12-30(51)43-36(29)53)20-22-7-9-24(10-8-22)49-21-26(31(44-49)33(38)39)42-35(52)25-19-41-48-16-4-15-40-34(25)48/h3-6,15-16,19,21-24,29,33,37,54H,7-14,17-18,20H2,1-2H3,(H,42,52)(H,43,51,53)
InChIKeyQCLGOHCCFLPJJE-UHFFFAOYSA-N
MW745.84 g/mol
LogP3.79
Rot. Bonds9

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

N-[3-(difluoromethyl)-1-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-2-hydroxy-3-methyl-2H-benzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 156823463) has the molecular formula C37H45F2N11O4 and a molecular weight of 745.84 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-2-hydroxy-3-methyl-2H-benzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(difluoromethyl)-1-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-2-hydroxy-3-methyl-2H-benzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID156823463
Molecular FormulaC37H45F2N11O4
Molecular Weight745.84 g/mol
Exact Mass745.36
IUPAC NameN-[3-(difluoromethyl)-1-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-2-hydroxy-3-methyl-2H-benzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN(CC1CCC(n2cc(NC(=O)c3cnn4cccnc34)c(C(F)F)n2)CC1)C1CCN(c2cccc3c2N(C)C(O)N3C2CCC(=O)NC2=O)CC1
InChIInChI=1S/C37H45F2N11O4/c1-45(23-13-17-47(18-14-23)27-5-3-6-28-32(27)46(2)37(54)50(28)29-11-12-30(51)43-36(29)53)20-22-7-9-24(10-8-22)49-21-26(31(44-49)33(38)39)42-35(52)25-19-41-48-16-4-15-40-34(25)48/h3-6,15-16,19,21-24,29,33,37,54H,7-14,17-18,20H2,1-2H3,(H,42,52)(H,43,51,53)
InChIKeyQCLGOHCCFLPJJE-UHFFFAOYSA-N
XLogP3.79
TPSA156.47 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.84
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze N-[3-(difluoromethyl)-1-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-2-hydroxy-3-methyl-2H-benzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]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-[3-(difluoromethyl)-1-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-2-hydroxy-3-methyl-2H-benzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-(difluoromethyl)-1-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-2-hydroxy-3-methyl-2H-benzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 156823463) is N-[3-(difluoromethyl)-1-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-2-hydroxy-3-methyl-2H-benzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-(difluoromethyl)-1-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-2-hydroxy-3-methyl-2H-benzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-(difluoromethyl)-1-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-2-hydroxy-3-methyl-2H-benzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CN(CC1CCC(n2cc(NC(=O)c3cnn4cccnc34)c(C(F)F)n2)CC1)C1CCN(c2cccc3c2N(C)C(O)N3C2CCC(=O)NC2=O)CC1.
What is the InChIKey of N-[3-(difluoromethyl)-1-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-2-hydroxy-3-methyl-2H-benzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is QCLGOHCCFLPJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45F2N11O4/c1-45(23-13-17-47(18-14-23)27-5-3-6-28-32(27)46(2)37(54)50(28)29-11-12-30(51)43-36(29)53)20-22-7-9-24(10-8-22)49-21-26(31(44-49)33(38)39)42-35(52)25-19-41-48-16-4-15-40-34(25)48/h3-6,15-16,19,21-24,29,33,37,54H,7-14,17-18,20H2,1-2H3,(H,42,52)(H,43,51,53).
What are the key properties of N-[3-(difluoromethyl)-1-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-2-hydroxy-3-methyl-2H-benzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-(difluoromethyl)-1-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-2-hydroxy-3-methyl-2H-benzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 745.84 g/mol, XLogP of 3.79, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(difluoromethyl)-1-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-2-hydroxy-3-methyl-2H-benzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 156823463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).