N-[1-[4-[[2-[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]ethyl-methylamino]methyl]cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]-5-(8-oxo-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C44H52ClF2N11O5 — CID 175860310

About N-[1-[4-[[2-[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]ethyl-methylamino]methyl]cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]-5-(8-oxo-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[1-[4-[[2-[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]ethyl-methylamino]methyl]cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]-5-(8-oxo-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 175860310) has the molecular formula C44H52ClF2N11O5 and a molecular weight of 888.42 g/mol. Its IUPAC name is N-[1-[4-[[2-[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]ethyl-methylamino]methyl]cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]-5-(8-oxo-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-[4-[[2-[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]ethyl-methylamino]methyl]cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]-5-(8-oxo-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 175860310
• Molecular Formula: C44H52ClF2N11O5
• Molecular Weight: 888.42 g/mol
• Exact Mass: 887.38
• IUPAC Name: N-[1-[4-[[2-[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]ethyl-methylamino]methyl]cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]-5-(8-oxo-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CN(CCC1CCN(C(=O)c2ccc(Cl)c(N3CCC(=O)NC3=O)c2)CC1)CC1CCC(n2cc(NC(=O)c3cnn4ccc(N5CC6CCC(C5)C6=O)nc34)c(C(F)F)n2)CC1
• InChI: InChI=1S/C44H52ClF2N11O5/c1-53(15-10-26-11-16-54(17-12-26)43(62)28-6-9-33(45)35(20-28)56-18-14-37(59)51-44(56)63)22-27-2-7-31(8-3-27)58-25-34(38(52-58)40(46)47)49-42(61)32-21-48-57-19-13-36(50-41(32)57)55-23-29-4-5-30(24-55)39(29)60/h6,9,13,19-21,25-27,29-31,40H,2-5,7-8,10-12,14-18,22-24H2,1H3,(H,49,61)(H,51,59,63)
• InChIKey: SBNYILKLQCBOQM-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 170.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	888.42
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[[2-[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]ethyl-methylamino]methyl]cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]-5-(8-oxo-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[1-[4-[[2-[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]ethyl-methylamino]methyl]cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]-5-(8-oxo-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 175860310) is N-[1-[4-[[2-[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]ethyl-methylamino]methyl]cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]-5-(8-oxo-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[1-[4-[[2-[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]ethyl-methylamino]methyl]cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]-5-(8-oxo-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[1-[4-[[2-[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]ethyl-methylamino]methyl]cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]-5-(8-oxo-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is CN(CCC1CCN(C(=O)c2ccc(Cl)c(N3CCC(=O)NC3=O)c2)CC1)CC1CCC(n2cc(NC(=O)c3cnn4ccc(N5CC6CCC(C5)C6=O)nc34)c(C(F)F)n2)CC1.

What is the InChIKey of N-[1-[4-[[2-[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]ethyl-methylamino]methyl]cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]-5-(8-oxo-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is SBNYILKLQCBOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H52ClF2N11O5/c1-53(15-10-26-11-16-54(17-12-26)43(62)28-6-9-33(45)35(20-28)56-18-14-37(59)51-44(56)63)22-27-2-7-31(8-3-27)58-25-34(38(52-58)40(46)47)49-42(61)32-21-48-57-19-13-36(50-41(32)57)55-23-29-4-5-30(24-55)39(29)60/h6,9,13,19-21,25-27,29-31,40H,2-5,7-8,10-12,14-18,22-24H2,1H3,(H,49,61)(H,51,59,63).

What are the key properties of N-[1-[4-[[2-[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]ethyl-methylamino]methyl]cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]-5-(8-oxo-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[1-[4-[[2-[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]ethyl-methylamino]methyl]cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]-5-(8-oxo-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 888.42 g/mol, XLogP of 6.24, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[[2-[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]ethyl-methylamino]methyl]cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]-5-(8-oxo-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 175860310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).