4-[[4-(cyclobutylmethyl)-5-[4-(1,1,1-trifluoropropan-2-ylsulfamoyl)naphthalen-1-yl]-1,3-thiazole-2-carbonyl]amino]-1-methylpyrrolidine-2-carboxylic acid

C28H31F3N4O5S2 — CID 123876772

IUPAC4-[[4-(cyclobutylmethyl)-5-[4-(1,1,1-trifluoropropan-2-ylsulfamoyl)naphthalen-1-yl]-1,3-thiazole-2-carbonyl]amino]-1-methylpyrrolidine-2-carboxylic acid
SMILESCC(NS(=O)(=O)c1ccc(-c2sc(C(=O)NC3CC(C(=O)O)N(C)C3)nc2CC2CCC2)c2ccccc12)C(F)(F)F
InChIInChI=1S/C28H31F3N4O5S2/c1-15(28(29,30)31)34-42(39,40)23-11-10-20(18-8-3-4-9-19(18)23)24-21(12-16-6-5-7-16)33-26(41-24)25(36)32-17-13-22(27(37)38)35(2)14-17/h3-4,8-11,15-17,22,34H,5-7,12-14H2,1-2H3,(H,32,36)(H,37,38)
InChIKeyQPZVVWHOGKMKNC-UHFFFAOYSA-N
MW624.71 g/mol
LogP4.42
Rot. Bonds9

About 4-[[4-(cyclobutylmethyl)-5-[4-(1,1,1-trifluoropropan-2-ylsulfamoyl)naphthalen-1-yl]-1,3-thiazole-2-carbonyl]amino]-1-methylpyrrolidine-2-carboxylic acid

4-[[4-(cyclobutylmethyl)-5-[4-(1,1,1-trifluoropropan-2-ylsulfamoyl)naphthalen-1-yl]-1,3-thiazole-2-carbonyl]amino]-1-methylpyrrolidine-2-carboxylic acid (PubChem CID 123876772) has the molecular formula C28H31F3N4O5S2 and a molecular weight of 624.71 g/mol. Its IUPAC name is 4-[[4-(cyclobutylmethyl)-5-[4-(1,1,1-trifluoropropan-2-ylsulfamoyl)naphthalen-1-yl]-1,3-thiazole-2-carbonyl]amino]-1-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-[[4-(cyclobutylmethyl)-5-[4-(1,1,1-trifluoropropan-2-ylsulfamoyl)naphthalen-1-yl]-1,3-thiazole-2-carbonyl]amino]-1-methylpyrrolidine-2-carboxylic acid
PubChem CID123876772
Molecular FormulaC28H31F3N4O5S2
Molecular Weight624.71 g/mol
Exact Mass624.17
IUPAC Name4-[[4-(cyclobutylmethyl)-5-[4-(1,1,1-trifluoropropan-2-ylsulfamoyl)naphthalen-1-yl]-1,3-thiazole-2-carbonyl]amino]-1-methylpyrrolidine-2-carboxylic acid
SMILESCC(NS(=O)(=O)c1ccc(-c2sc(C(=O)NC3CC(C(=O)O)N(C)C3)nc2CC2CCC2)c2ccccc12)C(F)(F)F
InChIInChI=1S/C28H31F3N4O5S2/c1-15(28(29,30)31)34-42(39,40)23-11-10-20(18-8-3-4-9-19(18)23)24-21(12-16-6-5-7-16)33-26(41-24)25(36)32-17-13-22(27(37)38)35(2)14-17/h3-4,8-11,15-17,22,34H,5-7,12-14H2,1-2H3,(H,32,36)(H,37,38)
InChIKeyQPZVVWHOGKMKNC-UHFFFAOYSA-N
XLogP4.42
TPSA128.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.71
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[[4-(cyclobutylmethyl)-5-[4-(1,1,1-trifluoropropan-2-ylsulfamoyl)naphthalen-1-yl]-1,3-thiazole-2-carbonyl]amino]-1-methylpyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

4-(cyclobutylmethyl)-N-(3-hydroxy-3-methylbutyl)-5-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazole-2-carboxamide
CID 118185878
3-[[4-(cyclobutylmethyl)-5-[1-(2-methylbutan-2-ylsulfamoyl)isoquinolin-4-yl]-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid
CID 118185958
3-[5-[4-(cyclohexylmethyl)-5-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]-2,2-dimethylpropanoic acid
CID 121302077
5-[3-tert-butyl-4-(1,1,1-trifluoropropan-2-ylsulfamoyl)phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide
CID 123974818
5-[3-chloro-2-(difluoromethyl)-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]phenyl]-4-(cyclobutylmethyl)-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide
CID 118185969
4-(cyclobutylmethyl)-5-[4-(2,2-dimethylpropylsulfonyl)naphthalen-1-yl]-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide
CID 118185651
5-[2-chloro-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]phenyl]-4-(cyclobutylmethyl)-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide
CID 72549408
4-[2-(hydrazinecarbonyl)-4-(4-methylpiperidine-1-carbonyl)-1,3-thiazol-5-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]naphthalene-1-sulfonamide
CID 121303876
4-(cyclobutylmethyl)-5-[2,3-dichloro-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]phenyl]-N-[(3-hydroxyoxetan-3-yl)methyl]-1,3-thiazole-2-carboxamide
CID 118186068
3-[[5-[4-(tert-butylsulfamoyl)-3-methyl-2-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid
CID 118188692
5-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-N-(2-cyano-2-methylpropyl)-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide
CID 72549189
4-(cyclohexylmethyl)-5-[4-(2,2-dimethylpropylsulfonyl)naphthalen-1-yl]-N-(2-isocyano-2-methylpropyl)-1,3-thiazole-2-carboxamide
CID 161022539

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(cyclobutylmethyl)-5-[4-(1,1,1-trifluoropropan-2-ylsulfamoyl)naphthalen-1-yl]-1,3-thiazole-2-carbonyl]amino]-1-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of 4-[[4-(cyclobutylmethyl)-5-[4-(1,1,1-trifluoropropan-2-ylsulfamoyl)naphthalen-1-yl]-1,3-thiazole-2-carbonyl]amino]-1-methylpyrrolidine-2-carboxylic acid (CID 123876772) is 4-[[4-(cyclobutylmethyl)-5-[4-(1,1,1-trifluoropropan-2-ylsulfamoyl)naphthalen-1-yl]-1,3-thiazole-2-carbonyl]amino]-1-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-[[4-(cyclobutylmethyl)-5-[4-(1,1,1-trifluoropropan-2-ylsulfamoyl)naphthalen-1-yl]-1,3-thiazole-2-carbonyl]amino]-1-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-[[4-(cyclobutylmethyl)-5-[4-(1,1,1-trifluoropropan-2-ylsulfamoyl)naphthalen-1-yl]-1,3-thiazole-2-carbonyl]amino]-1-methylpyrrolidine-2-carboxylic acid is CC(NS(=O)(=O)c1ccc(-c2sc(C(=O)NC3CC(C(=O)O)N(C)C3)nc2CC2CCC2)c2ccccc12)C(F)(F)F.
What is the InChIKey of 4-[[4-(cyclobutylmethyl)-5-[4-(1,1,1-trifluoropropan-2-ylsulfamoyl)naphthalen-1-yl]-1,3-thiazole-2-carbonyl]amino]-1-methylpyrrolidine-2-carboxylic acid?
The InChIKey is QPZVVWHOGKMKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N4O5S2/c1-15(28(29,30)31)34-42(39,40)23-11-10-20(18-8-3-4-9-19(18)23)24-21(12-16-6-5-7-16)33-26(41-24)25(36)32-17-13-22(27(37)38)35(2)14-17/h3-4,8-11,15-17,22,34H,5-7,12-14H2,1-2H3,(H,32,36)(H,37,38).
What are the key properties of 4-[[4-(cyclobutylmethyl)-5-[4-(1,1,1-trifluoropropan-2-ylsulfamoyl)naphthalen-1-yl]-1,3-thiazole-2-carbonyl]amino]-1-methylpyrrolidine-2-carboxylic acid?
4-[[4-(cyclobutylmethyl)-5-[4-(1,1,1-trifluoropropan-2-ylsulfamoyl)naphthalen-1-yl]-1,3-thiazole-2-carbonyl]amino]-1-methylpyrrolidine-2-carboxylic acid has a molecular weight of 624.71 g/mol, XLogP of 4.42, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(cyclobutylmethyl)-5-[4-(1,1,1-trifluoropropan-2-ylsulfamoyl)naphthalen-1-yl]-1,3-thiazole-2-carbonyl]amino]-1-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 123876772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).