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

C40H54F2N12O — CID 172587018

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

5-(3-aminopiperidin-1-yl)-N-[5-(difluoromethyl)-2-[1-[2-[4-[4-(2,6-dimethylidenepiperidin-3-yl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]-3,4-dihydropyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 172587018) has the molecular formula C40H54F2N12O and a molecular weight of 756.95 g/mol. Its IUPAC name is 5-(3-aminopiperidin-1-yl)-N-[5-(difluoromethyl)-2-[1-[2-[4-[4-(2,6-dimethylidenepiperidin-3-yl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]-3,4-dihydropyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 5-(3-aminopiperidin-1-yl)-N-[5-(difluoromethyl)-2-[1-[2-[4-[4-(2,6-dimethylidenepiperidin-3-yl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]-3,4-dihydropyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 172587018
• Molecular Formula: C40H54F2N12O
• Molecular Weight: 756.95 g/mol
• Exact Mass: 756.45
• IUPAC Name: 5-(3-aminopiperidin-1-yl)-N-[5-(difluoromethyl)-2-[1-[2-[4-[4-(2,6-dimethylidenepiperidin-3-yl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]-3,4-dihydropyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: C=C1CCC(c2ccc(N3CCN(CCN4CCC(N5CC(NC(=O)c6cnn7ccc(N8CCCC(N)C8)nc67)C(C(F)F)=N5)CC4)CC3)cc2)C(=C)N1
• InChI: InChI=1S/C40H54F2N12O/c1-27-5-10-33(28(2)45-27)29-6-8-31(9-7-29)51-22-20-50(21-23-51)19-18-49-15-11-32(12-16-49)54-26-35(37(48-54)38(41)42)46-40(55)34-24-44-53-17-13-36(47-39(34)53)52-14-3-4-30(43)25-52/h6-9,13,17,24,30,32-33,35,38,45H,1-5,10-12,14-16,18-23,25-26,43H2,(H,46,55)
• InChIKey: OZQPSEZQNSNQDB-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 125.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.95
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-(3-aminopiperidin-1-yl)-N-[5-(difluoromethyl)-2-[1-[2-[4-[4-(2,6-dimethylidenepiperidin-3-yl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]-3,4-dihydropyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 172587018) is 5-(3-aminopiperidin-1-yl)-N-[5-(difluoromethyl)-2-[1-[2-[4-[4-(2,6-dimethylidenepiperidin-3-yl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]-3,4-dihydropyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

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

The canonical SMILES for 5-(3-aminopiperidin-1-yl)-N-[5-(difluoromethyl)-2-[1-[2-[4-[4-(2,6-dimethylidenepiperidin-3-yl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]-3,4-dihydropyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is C=C1CCC(c2ccc(N3CCN(CCN4CCC(N5CC(NC(=O)c6cnn7ccc(N8CCCC(N)C8)nc67)C(C(F)F)=N5)CC4)CC3)cc2)C(=C)N1.

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

The InChIKey is OZQPSEZQNSNQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H54F2N12O/c1-27-5-10-33(28(2)45-27)29-6-8-31(9-7-29)51-22-20-50(21-23-51)19-18-49-15-11-32(12-16-49)54-26-35(37(48-54)38(41)42)46-40(55)34-24-44-53-17-13-36(47-39(34)53)52-14-3-4-30(43)25-52/h6-9,13,17,24,30,32-33,35,38,45H,1-5,10-12,14-16,18-23,25-26,43H2,(H,46,55).

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

5-(3-aminopiperidin-1-yl)-N-[5-(difluoromethyl)-2-[1-[2-[4-[4-(2,6-dimethylidenepiperidin-3-yl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]-3,4-dihydropyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 756.95 g/mol, XLogP of 3.47, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-aminopiperidin-1-yl)-N-[5-(difluoromethyl)-2-[1-[2-[4-[4-(2,6-dimethylidenepiperidin-3-yl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]-3,4-dihydropyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 172587018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).