N-[3-(difluoromethyl)-1-[4-[[7-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propanoyl]-2,7-diazaspiro[3.5]nonan-2-yl]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

C46H54F2N12O6 — CID 158031672

IUPACN-[3-(difluoromethyl)-1-[4-[[7-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propanoyl]-2,7-diazaspiro[3.5]nonan-2-yl]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
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CCC(=O)N3CCC4(CC3)CN(CC3CCC(n5cc(NC(=O)c6cnn7ccc(N8C[C@H]9C[C@@H]8CO9)nc67)c(C(F)F)n5)CC3)C4)c21
InChIInChI=1S/C46H54F2N12O6/c1-54-40-28(3-2-4-34(40)60(45(54)65)35-10-11-37(61)52-44(35)64)7-12-38(62)56-17-14-46(15-18-56)25-55(26-46)21-27-5-8-29(9-6-27)59-23-33(39(53-59)41(47)48)50-43(63)32-20-49-58-16-13-36(51-42(32)58)57-22-31-19-30(57)24-66-31/h2-4,13,16,20,23,27,29-31,35,41H,5-12,14-15,17-19,21-22,24-26H2,1H3,(H,50,63)(H,52,61,64)/t27?,29?,30-,31-,35?/m1/s1
InChIKeyFHGGJEVGFAOCNC-ZCFDGGQBSA-N
MW909.01 g/mol
LogP4.01
Rot. Bonds11

About N-[3-(difluoromethyl)-1-[4-[[7-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propanoyl]-2,7-diazaspiro[3.5]nonan-2-yl]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-[[7-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propanoyl]-2,7-diazaspiro[3.5]nonan-2-yl]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 158031672) has the molecular formula C46H54F2N12O6 and a molecular weight of 909.01 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[4-[[7-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propanoyl]-2,7-diazaspiro[3.5]nonan-2-yl]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-[[7-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propanoyl]-2,7-diazaspiro[3.5]nonan-2-yl]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 CID158031672
Molecular FormulaC46H54F2N12O6
Molecular Weight909.01 g/mol
Exact Mass908.43
IUPAC NameN-[3-(difluoromethyl)-1-[4-[[7-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propanoyl]-2,7-diazaspiro[3.5]nonan-2-yl]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
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CCC(=O)N3CCC4(CC3)CN(CC3CCC(n5cc(NC(=O)c6cnn7ccc(N8C[C@H]9C[C@@H]8CO9)nc67)c(C(F)F)n5)CC3)C4)c21
InChIInChI=1S/C46H54F2N12O6/c1-54-40-28(3-2-4-34(40)60(45(54)65)35-10-11-37(61)52-44(35)64)7-12-38(62)56-17-14-46(15-18-56)25-55(26-46)21-27-5-8-29(9-6-27)59-23-33(39(53-59)41(47)48)50-43(63)32-20-49-58-16-13-36(51-42(32)58)57-22-31-19-30(57)24-66-31/h2-4,13,16,20,23,27,29-31,35,41H,5-12,14-15,17-19,21-22,24-26H2,1H3,(H,50,63)(H,52,61,64)/t27?,29?,30-,31-,35?/m1/s1
InChIKeyFHGGJEVGFAOCNC-ZCFDGGQBSA-N
XLogP4.01
TPSA186.23 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500909.01
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze N-[3-(difluoromethyl)-1-[4-[[7-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propanoyl]-2,7-diazaspiro[3.5]nonan-2-yl]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-[[7-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propanoyl]-2,7-diazaspiro[3.5]nonan-2-yl]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-[[7-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propanoyl]-2,7-diazaspiro[3.5]nonan-2-yl]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 158031672) is N-[3-(difluoromethyl)-1-[4-[[7-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propanoyl]-2,7-diazaspiro[3.5]nonan-2-yl]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-[[7-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propanoyl]-2,7-diazaspiro[3.5]nonan-2-yl]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-[[7-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propanoyl]-2,7-diazaspiro[3.5]nonan-2-yl]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 Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CCC(=O)N3CCC4(CC3)CN(CC3CCC(n5cc(NC(=O)c6cnn7ccc(N8C[C@H]9C[C@@H]8CO9)nc67)c(C(F)F)n5)CC3)C4)c21.
What is the InChIKey of N-[3-(difluoromethyl)-1-[4-[[7-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propanoyl]-2,7-diazaspiro[3.5]nonan-2-yl]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 FHGGJEVGFAOCNC-ZCFDGGQBSA-N. The full InChI is InChI=1S/C46H54F2N12O6/c1-54-40-28(3-2-4-34(40)60(45(54)65)35-10-11-37(61)52-44(35)64)7-12-38(62)56-17-14-46(15-18-56)25-55(26-46)21-27-5-8-29(9-6-27)59-23-33(39(53-59)41(47)48)50-43(63)32-20-49-58-16-13-36(51-42(32)58)57-22-31-19-30(57)24-66-31/h2-4,13,16,20,23,27,29-31,35,41H,5-12,14-15,17-19,21-22,24-26H2,1H3,(H,50,63)(H,52,61,64)/t27?,29?,30-,31-,35?/m1/s1.
What are the key properties of N-[3-(difluoromethyl)-1-[4-[[7-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propanoyl]-2,7-diazaspiro[3.5]nonan-2-yl]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-[[7-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propanoyl]-2,7-diazaspiro[3.5]nonan-2-yl]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 909.01 g/mol, XLogP of 4.01, 11 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(difluoromethyl)-1-[4-[[7-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propanoyl]-2,7-diazaspiro[3.5]nonan-2-yl]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 158031672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).