3,3-diamino-2-(10-fluoro-8-azaspiro[4.8]tridecan-7-yl)-N-[5-fluoro-4-[4-(2-pyrrolidin-1-ylethoxy)piperidin-1-yl]piperidin-3-yl]propanamide

C31H57F2N7O2 — CID 123376530

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

3,3-diamino-2-(10-fluoro-8-azaspiro[4.8]tridecan-7-yl)-N-[5-fluoro-4-[4-(2-pyrrolidin-1-ylethoxy)piperidin-1-yl]piperidin-3-yl]propanamide (PubChem CID 123376530) has the molecular formula C31H57F2N7O2 and a molecular weight of 597.84 g/mol. Its IUPAC name is 3,3-diamino-2-(10-fluoro-8-azaspiro[4.8]tridecan-7-yl)-N-[5-fluoro-4-[4-(2-pyrrolidin-1-ylethoxy)piperidin-1-yl]piperidin-3-yl]propanamide.

Molecular Properties

• Compound Name: 3,3-diamino-2-(10-fluoro-8-azaspiro[4.8]tridecan-7-yl)-N-[5-fluoro-4-[4-(2-pyrrolidin-1-ylethoxy)piperidin-1-yl]piperidin-3-yl]propanamide
• PubChem CID: 123376530
• Molecular Formula: C31H57F2N7O2
• Molecular Weight: 597.84 g/mol
• Exact Mass: 597.45
• IUPAC Name: 3,3-diamino-2-(10-fluoro-8-azaspiro[4.8]tridecan-7-yl)-N-[5-fluoro-4-[4-(2-pyrrolidin-1-ylethoxy)piperidin-1-yl]piperidin-3-yl]propanamide
• SMILES: NC(N)C(C(=O)NC1CNCC(F)C1N1CCC(OCCN2CCCC2)CC1)C1CC2(CCCC2)CCCC(F)CN1
• InChI: InChI=1S/C31H57F2N7O2/c32-22-6-5-11-31(9-1-2-10-31)18-25(37-19-22)27(29(34)35)30(41)38-26-21-36-20-24(33)28(26)40-14-7-23(8-15-40)42-17-16-39-12-3-4-13-39/h22-29,36-37H,1-21,34-35H2,(H,38,41)
• InChIKey: XJDGWTIZFRWJDR-UHFFFAOYSA-N
• XLogP: 1.65
• TPSA: 120.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.84
LogP ≤ 5	1.65
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-2-(10-fluoro-8-azaspiro[4.8]tridecan-7-yl)-N-[5-fluoro-4-[4-(2-pyrrolidin-1-ylethoxy)piperidin-1-yl]piperidin-3-yl]propanamide?

The IUPAC name of 3,3-diamino-2-(10-fluoro-8-azaspiro[4.8]tridecan-7-yl)-N-[5-fluoro-4-[4-(2-pyrrolidin-1-ylethoxy)piperidin-1-yl]piperidin-3-yl]propanamide (CID 123376530) is 3,3-diamino-2-(10-fluoro-8-azaspiro[4.8]tridecan-7-yl)-N-[5-fluoro-4-[4-(2-pyrrolidin-1-ylethoxy)piperidin-1-yl]piperidin-3-yl]propanamide.

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

The canonical SMILES for 3,3-diamino-2-(10-fluoro-8-azaspiro[4.8]tridecan-7-yl)-N-[5-fluoro-4-[4-(2-pyrrolidin-1-ylethoxy)piperidin-1-yl]piperidin-3-yl]propanamide is NC(N)C(C(=O)NC1CNCC(F)C1N1CCC(OCCN2CCCC2)CC1)C1CC2(CCCC2)CCCC(F)CN1.

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

The InChIKey is XJDGWTIZFRWJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H57F2N7O2/c32-22-6-5-11-31(9-1-2-10-31)18-25(37-19-22)27(29(34)35)30(41)38-26-21-36-20-24(33)28(26)40-14-7-23(8-15-40)42-17-16-39-12-3-4-13-39/h22-29,36-37H,1-21,34-35H2,(H,38,41).

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

3,3-diamino-2-(10-fluoro-8-azaspiro[4.8]tridecan-7-yl)-N-[5-fluoro-4-[4-(2-pyrrolidin-1-ylethoxy)piperidin-1-yl]piperidin-3-yl]propanamide has a molecular weight of 597.84 g/mol, XLogP of 1.65, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-diamino-2-(10-fluoro-8-azaspiro[4.8]tridecan-7-yl)-N-[5-fluoro-4-[4-(2-pyrrolidin-1-ylethoxy)piperidin-1-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 123376530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).