N-[[4-(3-ethoxy-4-fluorophenyl)sulfonylphenyl]methyl]spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,1'-cyclodecane]-2-carboxamide

C32H38FN3O4S — CID 138592967

IUPACN-[[4-(3-ethoxy-4-fluorophenyl)sulfonylphenyl]methyl]spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,1'-cyclodecane]-2-carboxamide
SMILESCCOc1cc(S(=O)(=O)c2ccc(CNC(=O)C3Nc4ccncc4C34CCCCCCCCC4)cc2)ccc1F
InChIInChI=1S/C32H38FN3O4S/c1-2-40-29-20-25(14-15-27(29)33)41(38,39)24-12-10-23(11-13-24)21-35-31(37)30-32(26-22-34-19-16-28(26)36-30)17-8-6-4-3-5-7-9-18-32/h10-16,19-20,22,30,36H,2-9,17-18,21H2,1H3,(H,35,37)
InChIKeyMGFSTRNMKPVKEL-UHFFFAOYSA-N
MW579.74 g/mol
LogP6.32
Rot. Bonds7

About N-[[4-(3-ethoxy-4-fluorophenyl)sulfonylphenyl]methyl]spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,1'-cyclodecane]-2-carboxamide

N-[[4-(3-ethoxy-4-fluorophenyl)sulfonylphenyl]methyl]spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,1'-cyclodecane]-2-carboxamide (PubChem CID 138592967) has the molecular formula C32H38FN3O4S and a molecular weight of 579.74 g/mol. Its IUPAC name is N-[[4-(3-ethoxy-4-fluorophenyl)sulfonylphenyl]methyl]spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,1'-cyclodecane]-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(3-ethoxy-4-fluorophenyl)sulfonylphenyl]methyl]spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,1'-cyclodecane]-2-carboxamide
PubChem CID138592967
Molecular FormulaC32H38FN3O4S
Molecular Weight579.74 g/mol
Exact Mass579.26
IUPAC NameN-[[4-(3-ethoxy-4-fluorophenyl)sulfonylphenyl]methyl]spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,1'-cyclodecane]-2-carboxamide
SMILESCCOc1cc(S(=O)(=O)c2ccc(CNC(=O)C3Nc4ccncc4C34CCCCCCCCC4)cc2)ccc1F
InChIInChI=1S/C32H38FN3O4S/c1-2-40-29-20-25(14-15-27(29)33)41(38,39)24-12-10-23(11-13-24)21-35-31(37)30-32(26-22-34-19-16-28(26)36-30)17-8-6-4-3-5-7-9-18-32/h10-16,19-20,22,30,36H,2-9,17-18,21H2,1H3,(H,35,37)
InChIKeyMGFSTRNMKPVKEL-UHFFFAOYSA-N
XLogP6.32
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.74
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[4-(4-methoxy-3-methylphenyl)sulfonylphenyl]methyl]-2,3-dihydro-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
CID 138592993
3-cyclononyl-N-[(4-pyridin-3-ylsulfonylphenyl)methyl]-2,3-dihydro-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
CID 155109608
N-[[4-(4-fluoro-3-methoxyphenyl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 66613856
1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
CID 6495109
1-(5-chloro-2-ethoxyphenyl)sulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-4-carboxamide
CID 43874930
1-(3-ethoxy-4-fluorophenyl)sulfonylazepane
CID 935230
N-[[4-(4-fluoro-3-methoxyphenyl)sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide
CID 66613617
N-[(4-ethoxy-3-fluorophenyl)methyl]-1-sulfamoylpiperidine-4-carboxamide
CID 136524107
1-(4-ethoxy-3-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
CID 3162887
N-[(4-ethoxyphenyl)methyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 133168231
1-N-[(4-fluorophenyl)methyl]-4-N-(pyridin-4-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109148415
1-(3-ethoxy-4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 934597

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-ethoxy-4-fluorophenyl)sulfonylphenyl]methyl]spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,1'-cyclodecane]-2-carboxamide?
The IUPAC name of N-[[4-(3-ethoxy-4-fluorophenyl)sulfonylphenyl]methyl]spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,1'-cyclodecane]-2-carboxamide (CID 138592967) is N-[[4-(3-ethoxy-4-fluorophenyl)sulfonylphenyl]methyl]spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,1'-cyclodecane]-2-carboxamide.
What is the SMILES notation for N-[[4-(3-ethoxy-4-fluorophenyl)sulfonylphenyl]methyl]spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,1'-cyclodecane]-2-carboxamide?
The canonical SMILES for N-[[4-(3-ethoxy-4-fluorophenyl)sulfonylphenyl]methyl]spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,1'-cyclodecane]-2-carboxamide is CCOc1cc(S(=O)(=O)c2ccc(CNC(=O)C3Nc4ccncc4C34CCCCCCCCC4)cc2)ccc1F.
What is the InChIKey of N-[[4-(3-ethoxy-4-fluorophenyl)sulfonylphenyl]methyl]spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,1'-cyclodecane]-2-carboxamide?
The InChIKey is MGFSTRNMKPVKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38FN3O4S/c1-2-40-29-20-25(14-15-27(29)33)41(38,39)24-12-10-23(11-13-24)21-35-31(37)30-32(26-22-34-19-16-28(26)36-30)17-8-6-4-3-5-7-9-18-32/h10-16,19-20,22,30,36H,2-9,17-18,21H2,1H3,(H,35,37).
What are the key properties of N-[[4-(3-ethoxy-4-fluorophenyl)sulfonylphenyl]methyl]spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,1'-cyclodecane]-2-carboxamide?
N-[[4-(3-ethoxy-4-fluorophenyl)sulfonylphenyl]methyl]spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,1'-cyclodecane]-2-carboxamide has a molecular weight of 579.74 g/mol, XLogP of 6.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-ethoxy-4-fluorophenyl)sulfonylphenyl]methyl]spiro[1,2-dihydropyrrolo[3,2-c]pyridine-3,1'-cyclodecane]-2-carboxamide is sourced from PubChem (CID 138592967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).