5-[(3S)-3-aminopiperidin-1-yl]-N-[3-(difluoromethyl)-1-[1-[[3-[3-(2,4-dioxopiperidin-1-yl)-4-methylbenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C45H57F2N11O4 — CID 172879076

About 5-[(3S)-3-aminopiperidin-1-yl]-N-[3-(difluoromethyl)-1-[1-[[3-[3-(2,4-dioxopiperidin-1-yl)-4-methylbenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

5-[(3S)-3-aminopiperidin-1-yl]-N-[3-(difluoromethyl)-1-[1-[[3-[3-(2,4-dioxopiperidin-1-yl)-4-methylbenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 172879076) has the molecular formula C45H57F2N11O4 and a molecular weight of 854.02 g/mol. Its IUPAC name is 5-[(3S)-3-aminopiperidin-1-yl]-N-[3-(difluoromethyl)-1-[1-[[3-[3-(2,4-dioxopiperidin-1-yl)-4-methylbenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[(3S)-3-aminopiperidin-1-yl]-N-[3-(difluoromethyl)-1-[1-[[3-[3-(2,4-dioxopiperidin-1-yl)-4-methylbenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 172879076
• Molecular Formula: C45H57F2N11O4
• Molecular Weight: 854.02 g/mol
• Exact Mass: 853.46
• IUPAC Name: 5-[(3S)-3-aminopiperidin-1-yl]-N-[3-(difluoromethyl)-1-[1-[[3-[3-(2,4-dioxopiperidin-1-yl)-4-methylbenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: Cc1ccc(C(=O)N2CCC3(CCC(CN4CCC(n5cc(NC(=O)c6cnn7ccc(N8CCC[C@H](N)C8)nc67)c(C(F)F)n5)CC4)CC3)CC2)cc1N1CCC(=O)CC1=O
• InChI: InChI=1S/C45H57F2N11O4/c1-29-4-5-31(23-37(29)56-19-10-34(59)24-39(56)60)44(62)54-21-14-45(15-22-54)12-6-30(7-13-45)26-53-17-8-33(9-18-53)58-28-36(40(52-58)41(46)47)50-43(61)35-25-49-57-20-11-38(51-42(35)57)55-16-2-3-32(48)27-55/h4-5,11,20,23,25,28,30,32-33,41H,2-3,6-10,12-19,21-22,24,26-27,48H2,1H3,(H,50,61)/t32-/m0/s1
• InChIKey: VRFVHGBQFADDSX-YTTGMZPUSA-N
• XLogP: 5.80
• TPSA: 167.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	854.02
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-3-aminopiperidin-1-yl]-N-[3-(difluoromethyl)-1-[1-[[3-[3-(2,4-dioxopiperidin-1-yl)-4-methylbenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 5-[(3S)-3-aminopiperidin-1-yl]-N-[3-(difluoromethyl)-1-[1-[[3-[3-(2,4-dioxopiperidin-1-yl)-4-methylbenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 172879076) is 5-[(3S)-3-aminopiperidin-1-yl]-N-[3-(difluoromethyl)-1-[1-[[3-[3-(2,4-dioxopiperidin-1-yl)-4-methylbenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 5-[(3S)-3-aminopiperidin-1-yl]-N-[3-(difluoromethyl)-1-[1-[[3-[3-(2,4-dioxopiperidin-1-yl)-4-methylbenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 5-[(3S)-3-aminopiperidin-1-yl]-N-[3-(difluoromethyl)-1-[1-[[3-[3-(2,4-dioxopiperidin-1-yl)-4-methylbenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1ccc(C(=O)N2CCC3(CCC(CN4CCC(n5cc(NC(=O)c6cnn7ccc(N8CCC[C@H](N)C8)nc67)c(C(F)F)n5)CC4)CC3)CC2)cc1N1CCC(=O)CC1=O.

What is the InChIKey of 5-[(3S)-3-aminopiperidin-1-yl]-N-[3-(difluoromethyl)-1-[1-[[3-[3-(2,4-dioxopiperidin-1-yl)-4-methylbenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is VRFVHGBQFADDSX-YTTGMZPUSA-N. The full InChI is InChI=1S/C45H57F2N11O4/c1-29-4-5-31(23-37(29)56-19-10-34(59)24-39(56)60)44(62)54-21-14-45(15-22-54)12-6-30(7-13-45)26-53-17-8-33(9-18-53)58-28-36(40(52-58)41(46)47)50-43(61)35-25-49-57-20-11-38(51-42(35)57)55-16-2-3-32(48)27-55/h4-5,11,20,23,25,28,30,32-33,41H,2-3,6-10,12-19,21-22,24,26-27,48H2,1H3,(H,50,61)/t32-/m0/s1.

What are the key properties of 5-[(3S)-3-aminopiperidin-1-yl]-N-[3-(difluoromethyl)-1-[1-[[3-[3-(2,4-dioxopiperidin-1-yl)-4-methylbenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

5-[(3S)-3-aminopiperidin-1-yl]-N-[3-(difluoromethyl)-1-[1-[[3-[3-(2,4-dioxopiperidin-1-yl)-4-methylbenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 854.02 g/mol, XLogP of 5.80, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3S)-3-aminopiperidin-1-yl]-N-[3-(difluoromethyl)-1-[1-[[3-[3-(2,4-dioxopiperidin-1-yl)-4-methylbenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 172879076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).