N-[3-(difluoromethyl)-1-[1-[4-[3-[1-(2,4-dioxocyclohexyl)-3-methyl-2-oxobenzimidazol-4-yl]propyl-methylcarbamoyl]phenyl]piperidin-4-yl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C46H49F2N11O6 — CID 157258070

About N-[3-(difluoromethyl)-1-[1-[4-[3-[1-(2,4-dioxocyclohexyl)-3-methyl-2-oxobenzimidazol-4-yl]propyl-methylcarbamoyl]phenyl]piperidin-4-yl]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-[1-[4-[3-[1-(2,4-dioxocyclohexyl)-3-methyl-2-oxobenzimidazol-4-yl]propyl-methylcarbamoyl]phenyl]piperidin-4-yl]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 157258070) has the molecular formula C46H49F2N11O6 and a molecular weight of 889.96 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[1-[4-[3-[1-(2,4-dioxocyclohexyl)-3-methyl-2-oxobenzimidazol-4-yl]propyl-methylcarbamoyl]phenyl]piperidin-4-yl]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 Name: N-[3-(difluoromethyl)-1-[1-[4-[3-[1-(2,4-dioxocyclohexyl)-3-methyl-2-oxobenzimidazol-4-yl]propyl-methylcarbamoyl]phenyl]piperidin-4-yl]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: 157258070
• Molecular Formula: C46H49F2N11O6
• Molecular Weight: 889.96 g/mol
• Exact Mass: 889.38
• IUPAC Name: N-[3-(difluoromethyl)-1-[1-[4-[3-[1-(2,4-dioxocyclohexyl)-3-methyl-2-oxobenzimidazol-4-yl]propyl-methylcarbamoyl]phenyl]piperidin-4-yl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CN(CCCc1cccc2c1n(C)c(=O)n2C1CCC(=O)CC1=O)C(=O)c1ccc(N2CCC(n3cc(NC(=O)c4cnn5ccc(N6C[C@H]7C[C@@H]6CO7)nc45)c(C(F)F)n3)CC2)cc1
• InChI: InChI=1S/C46H49F2N11O6/c1-53(17-4-6-27-5-3-7-37-41(27)54(2)46(64)59(37)36-13-12-32(60)22-38(36)61)45(63)28-8-10-29(11-9-28)55-18-14-30(15-19-55)58-25-35(40(52-58)42(47)48)50-44(62)34-23-49-57-20-16-39(51-43(34)57)56-24-33-21-31(56)26-65-33/h3,5,7-11,16,20,23,25,30-31,33,36,42H,4,6,12-15,17-19,21-22,24,26H2,1-2H3,(H,50,62)/t31-,33-,36?/m1/s1
• InChIKey: AXCXRQRVZAKUSY-FOQVLGDDSA-N
• XLogP: 5.16
• TPSA: 174.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	889.96
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethyl)-1-[1-[4-[3-[1-(2,4-dioxocyclohexyl)-3-methyl-2-oxobenzimidazol-4-yl]propyl-methylcarbamoyl]phenyl]piperidin-4-yl]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-[1-[4-[3-[1-(2,4-dioxocyclohexyl)-3-methyl-2-oxobenzimidazol-4-yl]propyl-methylcarbamoyl]phenyl]piperidin-4-yl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 157258070) is N-[3-(difluoromethyl)-1-[1-[4-[3-[1-(2,4-dioxocyclohexyl)-3-methyl-2-oxobenzimidazol-4-yl]propyl-methylcarbamoyl]phenyl]piperidin-4-yl]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-[1-[4-[3-[1-(2,4-dioxocyclohexyl)-3-methyl-2-oxobenzimidazol-4-yl]propyl-methylcarbamoyl]phenyl]piperidin-4-yl]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-[1-[4-[3-[1-(2,4-dioxocyclohexyl)-3-methyl-2-oxobenzimidazol-4-yl]propyl-methylcarbamoyl]phenyl]piperidin-4-yl]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(CCCc1cccc2c1n(C)c(=O)n2C1CCC(=O)CC1=O)C(=O)c1ccc(N2CCC(n3cc(NC(=O)c4cnn5ccc(N6C[C@H]7C[C@@H]6CO7)nc45)c(C(F)F)n3)CC2)cc1.

What is the InChIKey of N-[3-(difluoromethyl)-1-[1-[4-[3-[1-(2,4-dioxocyclohexyl)-3-methyl-2-oxobenzimidazol-4-yl]propyl-methylcarbamoyl]phenyl]piperidin-4-yl]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 AXCXRQRVZAKUSY-FOQVLGDDSA-N. The full InChI is InChI=1S/C46H49F2N11O6/c1-53(17-4-6-27-5-3-7-37-41(27)54(2)46(64)59(37)36-13-12-32(60)22-38(36)61)45(63)28-8-10-29(11-9-28)55-18-14-30(15-19-55)58-25-35(40(52-58)42(47)48)50-44(62)34-23-49-57-20-16-39(51-43(34)57)56-24-33-21-31(56)26-65-33/h3,5,7-11,16,20,23,25,30-31,33,36,42H,4,6,12-15,17-19,21-22,24,26H2,1-2H3,(H,50,62)/t31-,33-,36?/m1/s1.

What are the key properties of N-[3-(difluoromethyl)-1-[1-[4-[3-[1-(2,4-dioxocyclohexyl)-3-methyl-2-oxobenzimidazol-4-yl]propyl-methylcarbamoyl]phenyl]piperidin-4-yl]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-[1-[4-[3-[1-(2,4-dioxocyclohexyl)-3-methyl-2-oxobenzimidazol-4-yl]propyl-methylcarbamoyl]phenyl]piperidin-4-yl]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 889.96 g/mol, XLogP of 5.16, 12 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(difluoromethyl)-1-[1-[4-[3-[1-(2,4-dioxocyclohexyl)-3-methyl-2-oxobenzimidazol-4-yl]propyl-methylcarbamoyl]phenyl]piperidin-4-yl]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 157258070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).