3,3-diamino-2-(11-fluoro-9-azaspiro[5.8]tetradecan-8-yl)-N-[5-fluoro-4-[4-(3-methoxypyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide

About 3,3-diamino-2-(11-fluoro-9-azaspiro[5.8]tetradecan-8-yl)-N-[5-fluoro-4-[4-(3-methoxypyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide

3,3-diamino-2-(11-fluoro-9-azaspiro[5.8]tetradecan-8-yl)-N-[5-fluoro-4-[4-(3-methoxypyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide (PubChem CID 123928016) has the molecular formula C32H57F2N7O3 and a molecular weight of 625.85 g/mol. Its IUPAC name is 3,3-diamino-2-(11-fluoro-9-azaspiro[5.8]tetradecan-8-yl)-N-[5-fluoro-4-[4-(3-methoxypyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide.

Molecular Properties

Compound Name	3,3-diamino-2-(11-fluoro-9-azaspiro[5.8]tetradecan-8-yl)-N-[5-fluoro-4-[4-(3-methoxypyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
PubChem CID	123928016
Molecular Formula	C32H57F2N7O3
Molecular Weight	625.85 g/mol
Exact Mass	625.45
IUPAC Name	3,3-diamino-2-(11-fluoro-9-azaspiro[5.8]tetradecan-8-yl)-N-[5-fluoro-4-[4-(3-methoxypyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
SMILES	COC1CCN(C(=O)C2CCN(C3C(F)CNCC3NC(=O)C(C(N)N)C3CC4(CCCCC4)CCCC(F)CN3)CC2)C1
InChI	InChI=1S/C32H57F2N7O3/c1-44-23-9-15-41(20-23)31(43)21-7-13-40(14-8-21)28-24(34)18-37-19-26(28)39-30(42)27(29(35)36)25-16-32(10-3-2-4-11-32)12-5-6-22(33)17-38-25/h21-29,37-38H,2-20,35-36H2,1H3,(H,39,42)
InChIKey	LNGLXUPUHIRDAH-UHFFFAOYSA-N
XLogP	1.42
TPSA	137.98 Å²
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	625.85
LogP ≤ 5	1.42
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'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-2-(11-fluoro-9-azaspiro[5.8]tetradecan-8-yl)-N-[5-fluoro-4-[4-(3-methoxypyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide?

The IUPAC name of 3,3-diamino-2-(11-fluoro-9-azaspiro[5.8]tetradecan-8-yl)-N-[5-fluoro-4-[4-(3-methoxypyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide (CID 123928016) is 3,3-diamino-2-(11-fluoro-9-azaspiro[5.8]tetradecan-8-yl)-N-[5-fluoro-4-[4-(3-methoxypyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide.

What is the SMILES notation for 3,3-diamino-2-(11-fluoro-9-azaspiro[5.8]tetradecan-8-yl)-N-[5-fluoro-4-[4-(3-methoxypyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide?

The canonical SMILES for 3,3-diamino-2-(11-fluoro-9-azaspiro[5.8]tetradecan-8-yl)-N-[5-fluoro-4-[4-(3-methoxypyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide is COC1CCN(C(=O)C2CCN(C3C(F)CNCC3NC(=O)C(C(N)N)C3CC4(CCCCC4)CCCC(F)CN3)CC2)C1.

What is the InChIKey of 3,3-diamino-2-(11-fluoro-9-azaspiro[5.8]tetradecan-8-yl)-N-[5-fluoro-4-[4-(3-methoxypyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide?

The InChIKey is LNGLXUPUHIRDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H57F2N7O3/c1-44-23-9-15-41(20-23)31(43)21-7-13-40(14-8-21)28-24(34)18-37-19-26(28)39-30(42)27(29(35)36)25-16-32(10-3-2-4-11-32)12-5-6-22(33)17-38-25/h21-29,37-38H,2-20,35-36H2,1H3,(H,39,42).

What are the key properties of 3,3-diamino-2-(11-fluoro-9-azaspiro[5.8]tetradecan-8-yl)-N-[5-fluoro-4-[4-(3-methoxypyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide?

3,3-diamino-2-(11-fluoro-9-azaspiro[5.8]tetradecan-8-yl)-N-[5-fluoro-4-[4-(3-methoxypyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide has a molecular weight of 625.85 g/mol, XLogP of 1.42, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-diamino-2-(11-fluoro-9-azaspiro[5.8]tetradecan-8-yl)-N-[5-fluoro-4-[4-(3-methoxypyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 123928016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).