[(3S)-1-[3-[3-(difluoromethyl)-1-[4-[[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]ethyl-methylamino]methyl]cyclohexyl]pyrazole-4-carbonyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl] 2,2-dimethylpropanoate

C48H62F2N10O7 — CID 175860332

About [(3S)-1-[3-[3-(difluoromethyl)-1-[4-[[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]ethyl-methylamino]methyl]cyclohexyl]pyrazole-4-carbonyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl] 2,2-dimethylpropanoate

[(3S)-1-[3-[3-(difluoromethyl)-1-[4-[[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]ethyl-methylamino]methyl]cyclohexyl]pyrazole-4-carbonyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl] 2,2-dimethylpropanoate (PubChem CID 175860332) has the molecular formula C48H62F2N10O7 and a molecular weight of 929.08 g/mol. Its IUPAC name is [(3S)-1-[3-[3-(difluoromethyl)-1-[4-[[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]ethyl-methylamino]methyl]cyclohexyl]pyrazole-4-carbonyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(3S)-1-[3-[3-(difluoromethyl)-1-[4-[[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]ethyl-methylamino]methyl]cyclohexyl]pyrazole-4-carbonyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl] 2,2-dimethylpropanoate
• PubChem CID: 175860332
• Molecular Formula: C48H62F2N10O7
• Molecular Weight: 929.08 g/mol
• Exact Mass: 928.48
• IUPAC Name: [(3S)-1-[3-[3-(difluoromethyl)-1-[4-[[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]ethyl-methylamino]methyl]cyclohexyl]pyrazole-4-carbonyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl] 2,2-dimethylpropanoate
• SMILES: COc1ccc(C(=O)N2CCC(CCN(C)CC3CCC(n4cc(C(=O)c5cnn6ccc(N7CCC[C@H](OC(=O)C(C)(C)C)C7)nc56)c(C(F)F)n4)CC3)CC2)cc1N1CCC(=O)NC1=O
• InChI: InChI=1S/C48H62F2N10O7/c1-48(2,3)46(64)67-34-7-6-19-57(28-34)39-17-24-59-44(52-39)35(26-51-59)42(62)36-29-60(54-41(36)43(49)50)33-11-8-31(9-12-33)27-55(4)20-14-30-15-21-56(22-16-30)45(63)32-10-13-38(66-5)37(25-32)58-23-18-40(61)53-47(58)65/h10,13,17,24-26,29-31,33-34,43H,6-9,11-12,14-16,18-23,27-28H2,1-5H3,(H,53,61,65)/t31?,33?,34-/m0/s1
• InChIKey: LMPOMTSCLMFOBU-PHKKBQGMSA-N
• XLogP: 6.71
• TPSA: 176.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	929.08
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[3-[3-(difluoromethyl)-1-[4-[[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]ethyl-methylamino]methyl]cyclohexyl]pyrazole-4-carbonyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl] 2,2-dimethylpropanoate?

The IUPAC name of [(3S)-1-[3-[3-(difluoromethyl)-1-[4-[[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]ethyl-methylamino]methyl]cyclohexyl]pyrazole-4-carbonyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl] 2,2-dimethylpropanoate (CID 175860332) is [(3S)-1-[3-[3-(difluoromethyl)-1-[4-[[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]ethyl-methylamino]methyl]cyclohexyl]pyrazole-4-carbonyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl] 2,2-dimethylpropanoate.

What is the SMILES notation for [(3S)-1-[3-[3-(difluoromethyl)-1-[4-[[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]ethyl-methylamino]methyl]cyclohexyl]pyrazole-4-carbonyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl] 2,2-dimethylpropanoate?

The canonical SMILES for [(3S)-1-[3-[3-(difluoromethyl)-1-[4-[[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]ethyl-methylamino]methyl]cyclohexyl]pyrazole-4-carbonyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl] 2,2-dimethylpropanoate is COc1ccc(C(=O)N2CCC(CCN(C)CC3CCC(n4cc(C(=O)c5cnn6ccc(N7CCC[C@H](OC(=O)C(C)(C)C)C7)nc56)c(C(F)F)n4)CC3)CC2)cc1N1CCC(=O)NC1=O.

What is the InChIKey of [(3S)-1-[3-[3-(difluoromethyl)-1-[4-[[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]ethyl-methylamino]methyl]cyclohexyl]pyrazole-4-carbonyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl] 2,2-dimethylpropanoate?

The InChIKey is LMPOMTSCLMFOBU-PHKKBQGMSA-N. The full InChI is InChI=1S/C48H62F2N10O7/c1-48(2,3)46(64)67-34-7-6-19-57(28-34)39-17-24-59-44(52-39)35(26-51-59)42(62)36-29-60(54-41(36)43(49)50)33-11-8-31(9-12-33)27-55(4)20-14-30-15-21-56(22-16-30)45(63)32-10-13-38(66-5)37(25-32)58-23-18-40(61)53-47(58)65/h10,13,17,24-26,29-31,33-34,43H,6-9,11-12,14-16,18-23,27-28H2,1-5H3,(H,53,61,65)/t31?,33?,34-/m0/s1.

What are the key properties of [(3S)-1-[3-[3-(difluoromethyl)-1-[4-[[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]ethyl-methylamino]methyl]cyclohexyl]pyrazole-4-carbonyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl] 2,2-dimethylpropanoate?

[(3S)-1-[3-[3-(difluoromethyl)-1-[4-[[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]ethyl-methylamino]methyl]cyclohexyl]pyrazole-4-carbonyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl] 2,2-dimethylpropanoate has a molecular weight of 929.08 g/mol, XLogP of 6.71, 14 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-1-[3-[3-(difluoromethyl)-1-[4-[[2-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]ethyl-methylamino]methyl]cyclohexyl]pyrazole-4-carbonyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 175860332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).