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

C44H54ClF2N11O4 — CID 172879077

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

5-[(3S)-3-aminopiperidin-1-yl]-N-[1-[1-[[3-[4-chloro-3-(2,4-dioxopiperidin-1-yl)benzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]-3-(difluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 172879077) has the molecular formula C44H54ClF2N11O4 and a molecular weight of 874.44 g/mol. Its IUPAC name is 5-[(3S)-3-aminopiperidin-1-yl]-N-[1-[1-[[3-[4-chloro-3-(2,4-dioxopiperidin-1-yl)benzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]-3-(difluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[(3S)-3-aminopiperidin-1-yl]-N-[1-[1-[[3-[4-chloro-3-(2,4-dioxopiperidin-1-yl)benzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]-3-(difluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 172879077
• Molecular Formula: C44H54ClF2N11O4
• Molecular Weight: 874.44 g/mol
• Exact Mass: 873.40
• IUPAC Name: 5-[(3S)-3-aminopiperidin-1-yl]-N-[1-[1-[[3-[4-chloro-3-(2,4-dioxopiperidin-1-yl)benzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]-3-(difluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: N[C@H]1CCCN(c2ccn3ncc(C(=O)Nc4cn(C5CCN(CC6CCC7(CC6)CCN(C(=O)c6ccc(Cl)c(N8CCC(=O)CC8=O)c6)CC7)CC5)nc4C(F)F)c3n2)C1
• InChI: InChI=1S/C44H54ClF2N11O4/c45-34-4-3-29(22-36(34)56-18-9-32(59)23-38(56)60)43(62)54-20-13-44(14-21-54)11-5-28(6-12-44)25-53-16-7-31(8-17-53)58-27-35(39(52-58)40(46)47)50-42(61)33-24-49-57-19-10-37(51-41(33)57)55-15-1-2-30(48)26-55/h3-4,10,19,22,24,27-28,30-31,40H,1-2,5-9,11-18,20-21,23,25-26,48H2,(H,50,61)/t30-/m0/s1
• InChIKey: FCKPOPPCPYPMFV-PMERELPUSA-N
• XLogP: 6.14
• 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	874.44
LogP ≤ 5	6.14
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-[1-[1-[[3-[4-chloro-3-(2,4-dioxopiperidin-1-yl)benzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]-3-(difluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 5-[(3S)-3-aminopiperidin-1-yl]-N-[1-[1-[[3-[4-chloro-3-(2,4-dioxopiperidin-1-yl)benzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]-3-(difluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 172879077) is 5-[(3S)-3-aminopiperidin-1-yl]-N-[1-[1-[[3-[4-chloro-3-(2,4-dioxopiperidin-1-yl)benzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]-3-(difluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

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

The canonical SMILES for 5-[(3S)-3-aminopiperidin-1-yl]-N-[1-[1-[[3-[4-chloro-3-(2,4-dioxopiperidin-1-yl)benzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]-3-(difluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is N[C@H]1CCCN(c2ccn3ncc(C(=O)Nc4cn(C5CCN(CC6CCC7(CC6)CCN(C(=O)c6ccc(Cl)c(N8CCC(=O)CC8=O)c6)CC7)CC5)nc4C(F)F)c3n2)C1.

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

The InChIKey is FCKPOPPCPYPMFV-PMERELPUSA-N. The full InChI is InChI=1S/C44H54ClF2N11O4/c45-34-4-3-29(22-36(34)56-18-9-32(59)23-38(56)60)43(62)54-20-13-44(14-21-54)11-5-28(6-12-44)25-53-16-7-31(8-17-53)58-27-35(39(52-58)40(46)47)50-42(61)33-24-49-57-19-10-37(51-41(33)57)55-15-1-2-30(48)26-55/h3-4,10,19,22,24,27-28,30-31,40H,1-2,5-9,11-18,20-21,23,25-26,48H2,(H,50,61)/t30-/m0/s1.

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

5-[(3S)-3-aminopiperidin-1-yl]-N-[1-[1-[[3-[4-chloro-3-(2,4-dioxopiperidin-1-yl)benzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]-3-(difluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 874.44 g/mol, XLogP of 6.14, 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-[1-[1-[[3-[4-chloro-3-(2,4-dioxopiperidin-1-yl)benzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]-3-(difluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 172879077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).