5-(3-aminopiperidin-1-yl)-N-[3-(difluoromethyl)-1-[1-[2-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C38H48F2N12O3 — CID 172587016

About 5-(3-aminopiperidin-1-yl)-N-[3-(difluoromethyl)-1-[1-[2-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

5-(3-aminopiperidin-1-yl)-N-[3-(difluoromethyl)-1-[1-[2-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 172587016) has the molecular formula C38H48F2N12O3 and a molecular weight of 758.88 g/mol. Its IUPAC name is 5-(3-aminopiperidin-1-yl)-N-[3-(difluoromethyl)-1-[1-[2-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 5-(3-aminopiperidin-1-yl)-N-[3-(difluoromethyl)-1-[1-[2-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 172587016
• Molecular Formula: C38H48F2N12O3
• Molecular Weight: 758.88 g/mol
• Exact Mass: 758.39
• IUPAC Name: 5-(3-aminopiperidin-1-yl)-N-[3-(difluoromethyl)-1-[1-[2-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: NC1CCCN(c2ccn3ncc(C(=O)Nc4cn(C5CCN(CCN6CCN(c7ccc(C8CCC(=O)NC8=O)cc7)CC6)CC5)nc4C(F)F)c3n2)C1
• InChI: InChI=1S/C38H48F2N12O3/c39-35(40)34-31(43-38(55)30-22-42-51-15-11-32(44-36(30)51)50-12-1-2-26(41)23-50)24-52(46-34)28-9-13-47(14-10-28)16-17-48-18-20-49(21-19-48)27-5-3-25(4-6-27)29-7-8-33(53)45-37(29)54/h3-6,11,15,22,24,26,28-29,35H,1-2,7-10,12-14,16-21,23,41H2,(H,43,55)(H,45,53,54)
• InChIKey: HZQMHGCYEWNNHG-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 162.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.88
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(3-aminopiperidin-1-yl)-N-[3-(difluoromethyl)-1-[1-[2-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 5-(3-aminopiperidin-1-yl)-N-[3-(difluoromethyl)-1-[1-[2-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 172587016) is 5-(3-aminopiperidin-1-yl)-N-[3-(difluoromethyl)-1-[1-[2-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 5-(3-aminopiperidin-1-yl)-N-[3-(difluoromethyl)-1-[1-[2-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 5-(3-aminopiperidin-1-yl)-N-[3-(difluoromethyl)-1-[1-[2-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is NC1CCCN(c2ccn3ncc(C(=O)Nc4cn(C5CCN(CCN6CCN(c7ccc(C8CCC(=O)NC8=O)cc7)CC6)CC5)nc4C(F)F)c3n2)C1.

What is the InChIKey of 5-(3-aminopiperidin-1-yl)-N-[3-(difluoromethyl)-1-[1-[2-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is HZQMHGCYEWNNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48F2N12O3/c39-35(40)34-31(43-38(55)30-22-42-51-15-11-32(44-36(30)51)50-12-1-2-26(41)23-50)24-52(46-34)28-9-13-47(14-10-28)16-17-48-18-20-49(21-19-48)27-5-3-25(4-6-27)29-7-8-33(53)45-37(29)54/h3-6,11,15,22,24,26,28-29,35H,1-2,7-10,12-14,16-21,23,41H2,(H,43,55)(H,45,53,54).

What are the key properties of 5-(3-aminopiperidin-1-yl)-N-[3-(difluoromethyl)-1-[1-[2-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

5-(3-aminopiperidin-1-yl)-N-[3-(difluoromethyl)-1-[1-[2-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 758.88 g/mol, XLogP of 3.02, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-aminopiperidin-1-yl)-N-[3-(difluoromethyl)-1-[1-[2-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 172587016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).