tert-butyl 8-[4-(4-cyano-3-fluorophenyl)-5-(3-fluoro-4-methoxyphenyl)thiophene-2-carbonyl]-2,8-diazaspiro[4.5]decane-2-carboxylate

C32H33F2N3O4S — CID 171735144

IUPACtert-butyl 8-[4-(4-cyano-3-fluorophenyl)-5-(3-fluoro-4-methoxyphenyl)thiophene-2-carbonyl]-2,8-diazaspiro[4.5]decane-2-carboxylate
SMILESCOc1ccc(-c2sc(C(=O)N3CCC4(CCN(C(=O)OC(C)(C)C)C4)CC3)cc2-c2ccc(C#N)c(F)c2)cc1F
InChIInChI=1S/C32H33F2N3O4S/c1-31(2,3)41-30(39)37-14-11-32(19-37)9-12-36(13-10-32)29(38)27-17-23(20-5-6-22(18-35)24(33)15-20)28(42-27)21-7-8-26(40-4)25(34)16-21/h5-8,15-17H,9-14,19H2,1-4H3
InChIKeyNWKNJEJFQBCWCO-UHFFFAOYSA-N
MW593.70 g/mol
LogP7.10
Rot. Bonds4

About tert-butyl 8-[4-(4-cyano-3-fluorophenyl)-5-(3-fluoro-4-methoxyphenyl)thiophene-2-carbonyl]-2,8-diazaspiro[4.5]decane-2-carboxylate

tert-butyl 8-[4-(4-cyano-3-fluorophenyl)-5-(3-fluoro-4-methoxyphenyl)thiophene-2-carbonyl]-2,8-diazaspiro[4.5]decane-2-carboxylate (PubChem CID 171735144) has the molecular formula C32H33F2N3O4S and a molecular weight of 593.70 g/mol. Its IUPAC name is tert-butyl 8-[4-(4-cyano-3-fluorophenyl)-5-(3-fluoro-4-methoxyphenyl)thiophene-2-carbonyl]-2,8-diazaspiro[4.5]decane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-[4-(4-cyano-3-fluorophenyl)-5-(3-fluoro-4-methoxyphenyl)thiophene-2-carbonyl]-2,8-diazaspiro[4.5]decane-2-carboxylate
PubChem CID171735144
Molecular FormulaC32H33F2N3O4S
Molecular Weight593.70 g/mol
Exact Mass593.22
IUPAC Nametert-butyl 8-[4-(4-cyano-3-fluorophenyl)-5-(3-fluoro-4-methoxyphenyl)thiophene-2-carbonyl]-2,8-diazaspiro[4.5]decane-2-carboxylate
SMILESCOc1ccc(-c2sc(C(=O)N3CCC4(CCN(C(=O)OC(C)(C)C)C4)CC3)cc2-c2ccc(C#N)c(F)c2)cc1F
InChIInChI=1S/C32H33F2N3O4S/c1-31(2,3)41-30(39)37-14-11-32(19-37)9-12-36(13-10-32)29(38)27-17-23(20-5-6-22(18-35)24(33)15-20)28(42-27)21-7-8-26(40-4)25(34)16-21/h5-8,15-17H,9-14,19H2,1-4H3
InChIKeyNWKNJEJFQBCWCO-UHFFFAOYSA-N
XLogP7.10
TPSA82.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.70
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
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
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
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
tert-butyl 4-[4-(4-cyano-3-fluorophenyl)-5-[6,7-difluoro-1-[(1-hydroxycyclobutyl)methyl]benzotriazol-5-yl]thiophene-2-carbonyl]-1,4-diazepane-1-carboxylate
CID 171735117
tert-butyl N-[(3R)-1-[5-(2-amino-4-pyridinyl)-4-(4-cyano-3-fluorophenyl)thiophene-2-carbonyl]piperidin-3-yl]carbamate
CID 174166137
tert-butyl N-[(3R)-1-[4-(4-cyano-3-fluorophenyl)-5-[3-fluoro-4-[(2-hydroxy-2-methylpropyl)amino]phenyl]thiophene-2-carbonyl]piperidin-3-yl]carbamate
CID 171735170
tert-butyl N-[(3R)-1-[4-(4-cyano-3-fluorophenyl)-5-(2,3-dimethylindazol-5-yl)thiophene-2-carbonyl]piperidin-3-yl]carbamate
CID 174166239
tert-butyl 8-(6-fluoro-7-methoxyquinolin-4-yl)-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 157041209

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-[4-(4-cyano-3-fluorophenyl)-5-(3-fluoro-4-methoxyphenyl)thiophene-2-carbonyl]-2,8-diazaspiro[4.5]decane-2-carboxylate?
The IUPAC name of 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) is tert-butyl 8-[4-(4-cyano-3-fluorophenyl)-5-(3-fluoro-4-methoxyphenyl)thiophene-2-carbonyl]-2,8-diazaspiro[4.5]decane-2-carboxylate.
What is the SMILES notation for tert-butyl 8-[4-(4-cyano-3-fluorophenyl)-5-(3-fluoro-4-methoxyphenyl)thiophene-2-carbonyl]-2,8-diazaspiro[4.5]decane-2-carboxylate?
The canonical SMILES for tert-butyl 8-[4-(4-cyano-3-fluorophenyl)-5-(3-fluoro-4-methoxyphenyl)thiophene-2-carbonyl]-2,8-diazaspiro[4.5]decane-2-carboxylate is COc1ccc(-c2sc(C(=O)N3CCC4(CCN(C(=O)OC(C)(C)C)C4)CC3)cc2-c2ccc(C#N)c(F)c2)cc1F.
What is the InChIKey of tert-butyl 8-[4-(4-cyano-3-fluorophenyl)-5-(3-fluoro-4-methoxyphenyl)thiophene-2-carbonyl]-2,8-diazaspiro[4.5]decane-2-carboxylate?
The InChIKey is NWKNJEJFQBCWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F2N3O4S/c1-31(2,3)41-30(39)37-14-11-32(19-37)9-12-36(13-10-32)29(38)27-17-23(20-5-6-22(18-35)24(33)15-20)28(42-27)21-7-8-26(40-4)25(34)16-21/h5-8,15-17H,9-14,19H2,1-4H3.
What are the key properties of tert-butyl 8-[4-(4-cyano-3-fluorophenyl)-5-(3-fluoro-4-methoxyphenyl)thiophene-2-carbonyl]-2,8-diazaspiro[4.5]decane-2-carboxylate?
tert-butyl 8-[4-(4-cyano-3-fluorophenyl)-5-(3-fluoro-4-methoxyphenyl)thiophene-2-carbonyl]-2,8-diazaspiro[4.5]decane-2-carboxylate has a molecular weight of 593.70 g/mol, XLogP of 7.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-[4-(4-cyano-3-fluorophenyl)-5-(3-fluoro-4-methoxyphenyl)thiophene-2-carbonyl]-2,8-diazaspiro[4.5]decane-2-carboxylate is sourced from PubChem (CID 171735144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).