3,3-diamino-N-[4-[4-[4-(azetidin-1-yl)piperidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.8]tridecan-7-yl)propanamide

C34H60F2N8O2 — CID 123399597

About 3,3-diamino-N-[4-[4-[4-(azetidin-1-yl)piperidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.8]tridecan-7-yl)propanamide

3,3-diamino-N-[4-[4-[4-(azetidin-1-yl)piperidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.8]tridecan-7-yl)propanamide (PubChem CID 123399597) has the molecular formula C34H60F2N8O2 and a molecular weight of 650.90 g/mol. Its IUPAC name is 3,3-diamino-N-[4-[4-[4-(azetidin-1-yl)piperidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.8]tridecan-7-yl)propanamide.

Molecular Properties

• Compound Name: 3,3-diamino-N-[4-[4-[4-(azetidin-1-yl)piperidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.8]tridecan-7-yl)propanamide
• PubChem CID: 123399597
• Molecular Formula: C34H60F2N8O2
• Molecular Weight: 650.90 g/mol
• Exact Mass: 650.48
• IUPAC Name: 3,3-diamino-N-[4-[4-[4-(azetidin-1-yl)piperidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.8]tridecan-7-yl)propanamide
• SMILES: NC(N)C(C(=O)NC1CNCC(F)C1N1CCC(C(=O)N2CCC(N3CCC3)CC2)CC1)C1CC2(CCCC2)CCCC(F)CN1
• InChI: InChI=1S/C34H60F2N8O2/c35-24-5-3-12-34(10-1-2-11-34)19-27(40-20-24)29(31(37)38)32(45)41-28-22-39-21-26(36)30(28)43-15-6-23(7-16-43)33(46)44-17-8-25(9-18-44)42-13-4-14-42/h23-31,39-40H,1-22,37-38H2,(H,41,45)
• InChIKey: AXJCHVQXAJUXHP-UHFFFAOYSA-N
• XLogP: 1.48
• TPSA: 131.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.90
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-N-[4-[4-[4-(azetidin-1-yl)piperidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.8]tridecan-7-yl)propanamide?

The IUPAC name of 3,3-diamino-N-[4-[4-[4-(azetidin-1-yl)piperidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.8]tridecan-7-yl)propanamide (CID 123399597) is 3,3-diamino-N-[4-[4-[4-(azetidin-1-yl)piperidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.8]tridecan-7-yl)propanamide.

What is the SMILES notation for 3,3-diamino-N-[4-[4-[4-(azetidin-1-yl)piperidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.8]tridecan-7-yl)propanamide?

The canonical SMILES for 3,3-diamino-N-[4-[4-[4-(azetidin-1-yl)piperidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.8]tridecan-7-yl)propanamide is NC(N)C(C(=O)NC1CNCC(F)C1N1CCC(C(=O)N2CCC(N3CCC3)CC2)CC1)C1CC2(CCCC2)CCCC(F)CN1.

What is the InChIKey of 3,3-diamino-N-[4-[4-[4-(azetidin-1-yl)piperidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.8]tridecan-7-yl)propanamide?

The InChIKey is AXJCHVQXAJUXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H60F2N8O2/c35-24-5-3-12-34(10-1-2-11-34)19-27(40-20-24)29(31(37)38)32(45)41-28-22-39-21-26(36)30(28)43-15-6-23(7-16-43)33(46)44-17-8-25(9-18-44)42-13-4-14-42/h23-31,39-40H,1-22,37-38H2,(H,41,45).

What are the key properties of 3,3-diamino-N-[4-[4-[4-(azetidin-1-yl)piperidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.8]tridecan-7-yl)propanamide?

3,3-diamino-N-[4-[4-[4-(azetidin-1-yl)piperidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.8]tridecan-7-yl)propanamide has a molecular weight of 650.90 g/mol, XLogP of 1.48, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-diamino-N-[4-[4-[4-(azetidin-1-yl)piperidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.8]tridecan-7-yl)propanamide is sourced from PubChem (CID 123399597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).