N-(2-azaspiro[3.3]heptan-6-yl)-2-fluoro-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide

C32H36FN5O3 — CID 118454747

About N-(2-azaspiro[3.3]heptan-6-yl)-2-fluoro-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide

N-(2-azaspiro[3.3]heptan-6-yl)-2-fluoro-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide (PubChem CID 118454747) has the molecular formula C32H36FN5O3 and a molecular weight of 557.67 g/mol. Its IUPAC name is N-(2-azaspiro[3.3]heptan-6-yl)-2-fluoro-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide.

Molecular Properties

• Compound Name: N-(2-azaspiro[3.3]heptan-6-yl)-2-fluoro-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide
• PubChem CID: 118454747
• Molecular Formula: C32H36FN5O3
• Molecular Weight: 557.67 g/mol
• Exact Mass: 557.28
• IUPAC Name: N-(2-azaspiro[3.3]heptan-6-yl)-2-fluoro-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide
• SMILES: CC(C)c1ccc(-c2ccc(Oc3cc(C(=O)NC4CC5(CNC5)C4)c(F)cc3CN3C[C@@H](C)CC3=O)cc2)nn1
• InChI: InChI=1S/C32H36FN5O3/c1-19(2)27-8-9-28(37-36-27)21-4-6-24(7-5-21)41-29-12-25(31(40)35-23-13-32(14-23)17-34-18-32)26(33)11-22(29)16-38-15-20(3)10-30(38)39/h4-9,11-12,19-20,23,34H,10,13-18H2,1-3H3,(H,35,40)/t20-/m0/s1
• InChIKey: WHZNEBSHUSAXCI-FQEVSTJZSA-N
• XLogP: 5.05
• TPSA: 96.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.67
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(2-azaspiro[3.3]heptan-6-yl)-2-fluoro-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide?

The IUPAC name of N-(2-azaspiro[3.3]heptan-6-yl)-2-fluoro-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide (CID 118454747) is N-(2-azaspiro[3.3]heptan-6-yl)-2-fluoro-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide.

What is the SMILES notation for N-(2-azaspiro[3.3]heptan-6-yl)-2-fluoro-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide?

The canonical SMILES for N-(2-azaspiro[3.3]heptan-6-yl)-2-fluoro-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide is CC(C)c1ccc(-c2ccc(Oc3cc(C(=O)NC4CC5(CNC5)C4)c(F)cc3CN3C[C@@H](C)CC3=O)cc2)nn1.

What is the InChIKey of N-(2-azaspiro[3.3]heptan-6-yl)-2-fluoro-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide?

The InChIKey is WHZNEBSHUSAXCI-FQEVSTJZSA-N. The full InChI is InChI=1S/C32H36FN5O3/c1-19(2)27-8-9-28(37-36-27)21-4-6-24(7-5-21)41-29-12-25(31(40)35-23-13-32(14-23)17-34-18-32)26(33)11-22(29)16-38-15-20(3)10-30(38)39/h4-9,11-12,19-20,23,34H,10,13-18H2,1-3H3,(H,35,40)/t20-/m0/s1.

What are the key properties of N-(2-azaspiro[3.3]heptan-6-yl)-2-fluoro-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide?

N-(2-azaspiro[3.3]heptan-6-yl)-2-fluoro-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide has a molecular weight of 557.67 g/mol, XLogP of 5.05, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-azaspiro[3.3]heptan-6-yl)-2-fluoro-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide is sourced from PubChem (CID 118454747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).