3,3-diamino-N-[4-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)propanamide

C32H58F2N8O2 — CID 155150663

About 3,3-diamino-N-[4-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)propanamide

3,3-diamino-N-[4-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)propanamide (PubChem CID 155150663) has the molecular formula C32H58F2N8O2 and a molecular weight of 624.87 g/mol. Its IUPAC name is 3,3-diamino-N-[4-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)propanamide.

Molecular Properties

• Compound Name: 3,3-diamino-N-[4-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)propanamide
• PubChem CID: 155150663
• Molecular Formula: C32H58F2N8O2
• Molecular Weight: 624.87 g/mol
• Exact Mass: 624.47
• IUPAC Name: 3,3-diamino-N-[4-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)propanamide
• SMILES: CN(C)[C@@H]1CCN(C(=O)C2CCN(C3C(F)CNCC3NC(=O)C(C(N)N)C3CC4(CCCCC4)CCC(F)CN3)CC2)C1
• InChI: InChI=1S/C32H58F2N8O2/c1-40(2)23-9-15-42(20-23)31(44)21-7-13-41(14-8-21)28-24(34)18-37-19-26(28)39-30(43)27(29(35)36)25-16-32(10-4-3-5-11-32)12-6-22(33)17-38-25/h21-29,37-38H,3-20,35-36H2,1-2H3,(H,39,43)/t22?,23-,24?,25?,26?,27?,28?/m1/s1
• InChIKey: LNGYNRSPRNMDHB-JQUSPMAASA-N
• XLogP: 0.95
• TPSA: 131.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.87
LogP ≤ 5	0.95
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-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)propanamide?

The IUPAC name of 3,3-diamino-N-[4-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)propanamide (CID 155150663) is 3,3-diamino-N-[4-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)propanamide.

What is the SMILES notation for 3,3-diamino-N-[4-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)propanamide?

The canonical SMILES for 3,3-diamino-N-[4-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)propanamide is CN(C)[C@@H]1CCN(C(=O)C2CCN(C3C(F)CNCC3NC(=O)C(C(N)N)C3CC4(CCCCC4)CCC(F)CN3)CC2)C1.

What is the InChIKey of 3,3-diamino-N-[4-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)propanamide?

The InChIKey is LNGYNRSPRNMDHB-JQUSPMAASA-N. The full InChI is InChI=1S/C32H58F2N8O2/c1-40(2)23-9-15-42(20-23)31(44)21-7-13-41(14-8-21)28-24(34)18-37-19-26(28)39-30(43)27(29(35)36)25-16-32(10-4-3-5-11-32)12-6-22(33)17-38-25/h21-29,37-38H,3-20,35-36H2,1-2H3,(H,39,43)/t22?,23-,24?,25?,26?,27?,28?/m1/s1.

What are the key properties of 3,3-diamino-N-[4-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)propanamide?

3,3-diamino-N-[4-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)propanamide has a molecular weight of 624.87 g/mol, XLogP of 0.95, 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-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)propanamide is sourced from PubChem (CID 155150663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).