[(3S)-1-[3-[[1-[1-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]-3-(difluoromethyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl] 2,2-dimethylpropanoate

C48H60ClF2N11O6 — CID 175860353

About [(3S)-1-[3-[[1-[1-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]-3-(difluoromethyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl] 2,2-dimethylpropanoate

[(3S)-1-[3-[[1-[1-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]-3-(difluoromethyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl] 2,2-dimethylpropanoate (PubChem CID 175860353) has the molecular formula C48H60ClF2N11O6 and a molecular weight of 960.53 g/mol. Its IUPAC name is [(3S)-1-[3-[[1-[1-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]-3-(difluoromethyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(3S)-1-[3-[[1-[1-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]-3-(difluoromethyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl] 2,2-dimethylpropanoate
• PubChem CID: 175860353
• Molecular Formula: C48H60ClF2N11O6
• Molecular Weight: 960.53 g/mol
• Exact Mass: 959.44
• IUPAC Name: [(3S)-1-[3-[[1-[1-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]-3-(difluoromethyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl] 2,2-dimethylpropanoate
• SMILES: CC(C)(C)C(=O)O[C@H]1CCCN(c2ccn3ncc(C(=O)Nc4cn(C5CCN(CC6CCC7(CC6)CCN(C(=O)c6ccc(Cl)c(N8CCC(=O)NC8=O)c6)CC7)CC5)nc4C(F)F)c3n2)C1
• InChI: InChI=1S/C48H60ClF2N11O6/c1-47(2,3)45(66)68-33-5-4-18-59(28-33)38-12-22-61-42(54-38)34(26-52-61)43(64)53-36-29-62(56-40(36)41(50)51)32-10-19-57(20-11-32)27-30-8-14-48(15-9-30)16-23-58(24-17-48)44(65)31-6-7-35(49)37(25-31)60-21-13-39(63)55-46(60)67/h6-7,12,22,25-26,29-30,32-33,41H,4-5,8-11,13-21,23-24,27-28H2,1-3H3,(H,53,64)(H,55,63,67)/t33-/m0/s1
• InChIKey: YLSIELFTZVNQOI-XIFFEERXSA-N
• XLogP: 7.52
• TPSA: 179.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	960.53
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[3-[[1-[1-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]-3-(difluoromethyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl] 2,2-dimethylpropanoate?

The IUPAC name of [(3S)-1-[3-[[1-[1-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]-3-(difluoromethyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl] 2,2-dimethylpropanoate (CID 175860353) is [(3S)-1-[3-[[1-[1-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]-3-(difluoromethyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl] 2,2-dimethylpropanoate.

What is the SMILES notation for [(3S)-1-[3-[[1-[1-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]-3-(difluoromethyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl] 2,2-dimethylpropanoate?

The canonical SMILES for [(3S)-1-[3-[[1-[1-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]-3-(difluoromethyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)O[C@H]1CCCN(c2ccn3ncc(C(=O)Nc4cn(C5CCN(CC6CCC7(CC6)CCN(C(=O)c6ccc(Cl)c(N8CCC(=O)NC8=O)c6)CC7)CC5)nc4C(F)F)c3n2)C1.

What is the InChIKey of [(3S)-1-[3-[[1-[1-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]-3-(difluoromethyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl] 2,2-dimethylpropanoate?

The InChIKey is YLSIELFTZVNQOI-XIFFEERXSA-N. The full InChI is InChI=1S/C48H60ClF2N11O6/c1-47(2,3)45(66)68-33-5-4-18-59(28-33)38-12-22-61-42(54-38)34(26-52-61)43(64)53-36-29-62(56-40(36)41(50)51)32-10-19-57(20-11-32)27-30-8-14-48(15-9-30)16-23-58(24-17-48)44(65)31-6-7-35(49)37(25-31)60-21-13-39(63)55-46(60)67/h6-7,12,22,25-26,29-30,32-33,41H,4-5,8-11,13-21,23-24,27-28H2,1-3H3,(H,53,64)(H,55,63,67)/t33-/m0/s1.

What are the key properties of [(3S)-1-[3-[[1-[1-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]-3-(difluoromethyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl] 2,2-dimethylpropanoate?

[(3S)-1-[3-[[1-[1-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]-3-(difluoromethyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl] 2,2-dimethylpropanoate has a molecular weight of 960.53 g/mol, XLogP of 7.52, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-1-[3-[[1-[1-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]-3-(difluoromethyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 175860353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).