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

IUPACN-(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
SMILESCC(C)c1ccc(-c2ccc(Oc3cc(C(=O)NC4CC5(CNC5)C4)c(F)cc3CN3C[C@@H](C)CC3=O)cc2)nn1
InChIInChI=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
InChIKeyWHZNEBSHUSAXCI-FQEVSTJZSA-N
MW557.67 g/mol
LogP5.05
Rot. Bonds8

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 NameN-(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 CID118454747
Molecular FormulaC32H36FN5O3
Molecular Weight557.67 g/mol
Exact Mass557.28
IUPAC NameN-(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
SMILESCC(C)c1ccc(-c2ccc(Oc3cc(C(=O)NC4CC5(CNC5)C4)c(F)cc3CN3C[C@@H](C)CC3=O)cc2)nn1
InChIInChI=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
InChIKeyWHZNEBSHUSAXCI-FQEVSTJZSA-N
XLogP5.05
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.67
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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).