3,3-diamino-N-[4-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]-2-(12-fluoro-10-azaspiro[6.8]pentadecan-9-yl)propanamide

C32H58F3N7O — CID 123313478

About 3,3-diamino-N-[4-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]-2-(12-fluoro-10-azaspiro[6.8]pentadecan-9-yl)propanamide

3,3-diamino-N-[4-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]-2-(12-fluoro-10-azaspiro[6.8]pentadecan-9-yl)propanamide (PubChem CID 123313478) has the molecular formula C32H58F3N7O and a molecular weight of 613.86 g/mol. Its IUPAC name is 3,3-diamino-N-[4-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]-2-(12-fluoro-10-azaspiro[6.8]pentadecan-9-yl)propanamide.

Molecular Properties

• Compound Name: 3,3-diamino-N-[4-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]-2-(12-fluoro-10-azaspiro[6.8]pentadecan-9-yl)propanamide
• PubChem CID: 123313478
• Molecular Formula: C32H58F3N7O
• Molecular Weight: 613.86 g/mol
• Exact Mass: 613.47
• IUPAC Name: 3,3-diamino-N-[4-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]-2-(12-fluoro-10-azaspiro[6.8]pentadecan-9-yl)propanamide
• SMILES: NC(N)C(C(=O)NC1CNCCC1N1CCC(CN2CCC(F)(F)C2)CC1)C1CC2(CCCCCC2)CCCC(F)CN1
• InChI: InChI=1S/C32H58F3N7O/c33-24-6-5-12-31(10-3-1-2-4-11-31)18-25(39-19-24)28(29(36)37)30(43)40-26-20-38-14-7-27(26)42-15-8-23(9-16-42)21-41-17-13-32(34,35)22-41/h23-29,38-39H,1-22,36-37H2,(H,40,43)
• InChIKey: QIGATDMOFACUIP-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 111.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.86
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]-2-(12-fluoro-10-azaspiro[6.8]pentadecan-9-yl)propanamide?

The IUPAC name of 3,3-diamino-N-[4-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]-2-(12-fluoro-10-azaspiro[6.8]pentadecan-9-yl)propanamide (CID 123313478) is 3,3-diamino-N-[4-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]-2-(12-fluoro-10-azaspiro[6.8]pentadecan-9-yl)propanamide.

What is the SMILES notation for 3,3-diamino-N-[4-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]-2-(12-fluoro-10-azaspiro[6.8]pentadecan-9-yl)propanamide?

The canonical SMILES for 3,3-diamino-N-[4-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]-2-(12-fluoro-10-azaspiro[6.8]pentadecan-9-yl)propanamide is NC(N)C(C(=O)NC1CNCCC1N1CCC(CN2CCC(F)(F)C2)CC1)C1CC2(CCCCCC2)CCCC(F)CN1.

What is the InChIKey of 3,3-diamino-N-[4-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]-2-(12-fluoro-10-azaspiro[6.8]pentadecan-9-yl)propanamide?

The InChIKey is QIGATDMOFACUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H58F3N7O/c33-24-6-5-12-31(10-3-1-2-4-11-31)18-25(39-19-24)28(29(36)37)30(43)40-26-20-38-14-7-27(26)42-15-8-23(9-16-42)21-41-17-13-32(34,35)22-41/h23-29,38-39H,1-22,36-37H2,(H,40,43).

What are the key properties of 3,3-diamino-N-[4-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]-2-(12-fluoro-10-azaspiro[6.8]pentadecan-9-yl)propanamide?

3,3-diamino-N-[4-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]-2-(12-fluoro-10-azaspiro[6.8]pentadecan-9-yl)propanamide has a molecular weight of 613.86 g/mol, XLogP of 2.96, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-diamino-N-[4-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]-2-(12-fluoro-10-azaspiro[6.8]pentadecan-9-yl)propanamide is sourced from PubChem (CID 123313478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).