4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]-2-(3-fluoro-4-methoxyphenyl)thiophen-3-yl]-2-fluorobenzonitrile

C28H27F2N3O3S — CID 174165971

IUPAC4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]-2-(3-fluoro-4-methoxyphenyl)thiophen-3-yl]-2-fluorobenzonitrile
SMILESCOc1ccc(-c2sc(C(=O)N3CCC4(CC3)CO[C@@H](C)[C@H]4N)cc2-c2ccc(C#N)c(F)c2)cc1F
InChIInChI=1S/C28H27F2N3O3S/c1-16-26(32)28(15-36-16)7-9-33(10-8-28)27(34)24-13-20(17-3-4-19(14-31)21(29)11-17)25(37-24)18-5-6-23(35-2)22(30)12-18/h3-6,11-13,16,26H,7-10,15,32H2,1-2H3/t16-,26+/m0/s1
InChIKeyAJJQHFOVPODJQO-YHAMSUFESA-N
MW523.61 g/mol
LogP5.21
Rot. Bonds4

About 4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]-2-(3-fluoro-4-methoxyphenyl)thiophen-3-yl]-2-fluorobenzonitrile

4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]-2-(3-fluoro-4-methoxyphenyl)thiophen-3-yl]-2-fluorobenzonitrile (PubChem CID 174165971) has the molecular formula C28H27F2N3O3S and a molecular weight of 523.61 g/mol. Its IUPAC name is 4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]-2-(3-fluoro-4-methoxyphenyl)thiophen-3-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]-2-(3-fluoro-4-methoxyphenyl)thiophen-3-yl]-2-fluorobenzonitrile
PubChem CID174165971
Molecular FormulaC28H27F2N3O3S
Molecular Weight523.61 g/mol
Exact Mass523.17
IUPAC Name4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]-2-(3-fluoro-4-methoxyphenyl)thiophen-3-yl]-2-fluorobenzonitrile
SMILESCOc1ccc(-c2sc(C(=O)N3CCC4(CC3)CO[C@@H](C)[C@H]4N)cc2-c2ccc(C#N)c(F)c2)cc1F
InChIInChI=1S/C28H27F2N3O3S/c1-16-26(32)28(15-36-16)7-9-33(10-8-28)27(34)24-13-20(17-3-4-19(14-31)21(29)11-17)25(37-24)18-5-6-23(35-2)22(30)12-18/h3-6,11-13,16,26H,7-10,15,32H2,1-2H3/t16-,26+/m0/s1
InChIKeyAJJQHFOVPODJQO-YHAMSUFESA-N
XLogP5.21
TPSA88.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.61
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]-2-(3-fluoro-4-methoxyphenyl)thiophen-3-yl]-2-fluorobenzonitrile with MolForge

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Related Compounds

4-[5-[(3S)-3-amino-4,4-difluoropiperidine-1-carbonyl]-2-(3-fluoro-4-methoxyphenyl)thiophen-3-yl]-2-fluorobenzonitrile
CID 174165988
4-[5-(3-aminoazetidine-1-carbonyl)-2-(3-fluoro-4-methoxyphenyl)thiophen-3-yl]-2-fluorobenzonitrile
CID 174165797
2-fluoro-4-[2-(3-fluoro-4-methoxyphenyl)-5-(piperidine-1-carbonyl)thiophen-3-yl]benzonitrile
CID 174166067
2-fluoro-4-[2-(3-fluoro-4-methoxyphenyl)-5-(piperazine-1-carbonyl)thiophen-3-yl]benzonitrile
CID 171734921
tert-butyl 8-[4-(4-cyano-3-fluorophenyl)-5-(3-fluoro-4-methoxyphenyl)thiophene-2-carbonyl]-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 171735144
4-(4-cyano-3-fluorophenyl)-5-(3-fluoro-4-methoxyphenyl)thiophene-2-carboxylic acid
CID 171735132
4-[5-(2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl)-2-(3-fluoro-4-methoxyphenyl)thiophen-3-yl]-2-fluorobenzonitrile
CID 171735205
N-(1-azatricyclo[3.2.0.02,7]heptan-4-yl)-4-(4-cyano-3-fluorophenyl)-5-(3-fluoro-4-methoxyphenyl)thiophene-2-carboxamide
CID 174168349
4-[2-(3-amino-4-hydrazinylphenyl)-5-(3-aminopiperidine-1-carbonyl)thiophen-3-yl]-2-fluorobenzonitrile
CID 174166644
4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-2-pyrazolo[1,5-a]pyridin-5-ylthiophen-3-yl]-2-fluorobenzonitrile
CID 171990542
4-[5-(3-aminopiperidine-1-carbonyl)-2-(4-methylsulfonylphenyl)thiophen-3-yl]-2-fluorobenzonitrile
CID 174165844
4-[5-(3-aminopiperidine-1-carbonyl)-2-(2-amino-4-pyridinyl)thiophen-3-yl]-2-fluorobenzonitrile
CID 174165826

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]-2-(3-fluoro-4-methoxyphenyl)thiophen-3-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]-2-(3-fluoro-4-methoxyphenyl)thiophen-3-yl]-2-fluorobenzonitrile (CID 174165971) is 4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]-2-(3-fluoro-4-methoxyphenyl)thiophen-3-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]-2-(3-fluoro-4-methoxyphenyl)thiophen-3-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]-2-(3-fluoro-4-methoxyphenyl)thiophen-3-yl]-2-fluorobenzonitrile is COc1ccc(-c2sc(C(=O)N3CCC4(CC3)CO[C@@H](C)[C@H]4N)cc2-c2ccc(C#N)c(F)c2)cc1F.
What is the InChIKey of 4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]-2-(3-fluoro-4-methoxyphenyl)thiophen-3-yl]-2-fluorobenzonitrile?
The InChIKey is AJJQHFOVPODJQO-YHAMSUFESA-N. The full InChI is InChI=1S/C28H27F2N3O3S/c1-16-26(32)28(15-36-16)7-9-33(10-8-28)27(34)24-13-20(17-3-4-19(14-31)21(29)11-17)25(37-24)18-5-6-23(35-2)22(30)12-18/h3-6,11-13,16,26H,7-10,15,32H2,1-2H3/t16-,26+/m0/s1.
What are the key properties of 4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]-2-(3-fluoro-4-methoxyphenyl)thiophen-3-yl]-2-fluorobenzonitrile?
4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]-2-(3-fluoro-4-methoxyphenyl)thiophen-3-yl]-2-fluorobenzonitrile has a molecular weight of 523.61 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]-2-(3-fluoro-4-methoxyphenyl)thiophen-3-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 174165971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).