N-[3-(difluoromethyl)-1-[4-[[[(2R)-4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]morpholin-2-yl]methyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C43H52F2N12O6 — CID 157194608

IUPACN-[3-(difluoromethyl)-1-[4-[[[(2R)-4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]morpholin-2-yl]methyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN(CC1CCC(n2cc(NC(=O)c3cnn4ccc(N5C[C@H]6C[C@@H]5CO6)nc34)c(C(F)F)n2)CC1)C[C@@H]1CN(Cc2cccc3c2n(C)c(=O)n3C2CCC(=O)NC2=O)CCO1
InChIInChI=1S/C43H52F2N12O6/c1-51(20-30-21-53(14-15-62-30)19-26-4-3-5-33-38(26)52(2)43(61)57(33)34-10-11-36(58)49-42(34)60)18-25-6-8-27(9-7-25)56-23-32(37(50-56)39(44)45)47-41(59)31-17-46-55-13-12-35(48-40(31)55)54-22-29-16-28(54)24-63-29/h3-5,12-13,17,23,25,27-30,34,39H,6-11,14-16,18-22,24H2,1-2H3,(H,47,59)(H,49,58,60)/t25?,27?,28-,29-,30-,34?/m1/s1
InChIKeyAQCGDRRTWVOYAT-FJRMBCJJSA-N
MW870.96 g/mol
LogP3.29
Rot. Bonds12

About N-[3-(difluoromethyl)-1-[4-[[[(2R)-4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]morpholin-2-yl]methyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-(difluoromethyl)-1-[4-[[[(2R)-4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]morpholin-2-yl]methyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 157194608) has the molecular formula C43H52F2N12O6 and a molecular weight of 870.96 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[4-[[[(2R)-4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]morpholin-2-yl]methyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(difluoromethyl)-1-[4-[[[(2R)-4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]morpholin-2-yl]methyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID157194608
Molecular FormulaC43H52F2N12O6
Molecular Weight870.96 g/mol
Exact Mass870.41
IUPAC NameN-[3-(difluoromethyl)-1-[4-[[[(2R)-4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]morpholin-2-yl]methyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN(CC1CCC(n2cc(NC(=O)c3cnn4ccc(N5C[C@H]6C[C@@H]5CO6)nc34)c(C(F)F)n2)CC1)C[C@@H]1CN(Cc2cccc3c2n(C)c(=O)n3C2CCC(=O)NC2=O)CCO1
InChIInChI=1S/C43H52F2N12O6/c1-51(20-30-21-53(14-15-62-30)19-26-4-3-5-33-38(26)52(2)43(61)57(33)34-10-11-36(58)49-42(34)60)18-25-6-8-27(9-7-25)56-23-32(37(50-56)39(44)45)47-41(59)31-17-46-55-13-12-35(48-40(31)55)54-22-29-16-28(54)24-63-29/h3-5,12-13,17,23,25,27-30,34,39H,6-11,14-16,18-22,24H2,1-2H3,(H,47,59)(H,49,58,60)/t25?,27?,28-,29-,30-,34?/m1/s1
InChIKeyAQCGDRRTWVOYAT-FJRMBCJJSA-N
XLogP3.29
TPSA178.39 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.96
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze N-[3-(difluoromethyl)-1-[4-[[[(2R)-4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]morpholin-2-yl]methyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-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-[[[(2R)-4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]morpholin-2-yl]methyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-(difluoromethyl)-1-[4-[[[(2R)-4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]morpholin-2-yl]methyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 157194608) is N-[3-(difluoromethyl)-1-[4-[[[(2R)-4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]morpholin-2-yl]methyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-(difluoromethyl)-1-[4-[[[(2R)-4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]morpholin-2-yl]methyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-(difluoromethyl)-1-[4-[[[(2R)-4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]morpholin-2-yl]methyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CN(CC1CCC(n2cc(NC(=O)c3cnn4ccc(N5C[C@H]6C[C@@H]5CO6)nc34)c(C(F)F)n2)CC1)C[C@@H]1CN(Cc2cccc3c2n(C)c(=O)n3C2CCC(=O)NC2=O)CCO1.
What is the InChIKey of N-[3-(difluoromethyl)-1-[4-[[[(2R)-4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]morpholin-2-yl]methyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is AQCGDRRTWVOYAT-FJRMBCJJSA-N. The full InChI is InChI=1S/C43H52F2N12O6/c1-51(20-30-21-53(14-15-62-30)19-26-4-3-5-33-38(26)52(2)43(61)57(33)34-10-11-36(58)49-42(34)60)18-25-6-8-27(9-7-25)56-23-32(37(50-56)39(44)45)47-41(59)31-17-46-55-13-12-35(48-40(31)55)54-22-29-16-28(54)24-63-29/h3-5,12-13,17,23,25,27-30,34,39H,6-11,14-16,18-22,24H2,1-2H3,(H,47,59)(H,49,58,60)/t25?,27?,28-,29-,30-,34?/m1/s1.
What are the key properties of N-[3-(difluoromethyl)-1-[4-[[[(2R)-4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]morpholin-2-yl]methyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-(difluoromethyl)-1-[4-[[[(2R)-4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]morpholin-2-yl]methyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 870.96 g/mol, XLogP of 3.29, 12 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(difluoromethyl)-1-[4-[[[(2R)-4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]morpholin-2-yl]methyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 157194608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).