N-[(2S)-3,3-dimethyl-1-oxo-1-(2-sulfamoylethylamino)butan-2-yl]-6-fluoro-1-[(4-fluorophenyl)methyl]-5-methylindazole-3-carboxamide

C24H29F2N5O4S — CID 58124460

IUPACN-[(2S)-3,3-dimethyl-1-oxo-1-(2-sulfamoylethylamino)butan-2-yl]-6-fluoro-1-[(4-fluorophenyl)methyl]-5-methylindazole-3-carboxamide
SMILESCc1cc2c(C(=O)N[C@H](C(=O)NCCS(N)(=O)=O)C(C)(C)C)nn(Cc3ccc(F)cc3)c2cc1F
InChIInChI=1S/C24H29F2N5O4S/c1-14-11-17-19(12-18(14)26)31(13-15-5-7-16(25)8-6-15)30-20(17)22(32)29-21(24(2,3)4)23(33)28-9-10-36(27,34)35/h5-8,11-12,21H,9-10,13H2,1-4H3,(H,28,33)(H,29,32)(H2,27,34,35)/t21-/m1/s1
InChIKeyUDFUVIHCAZTNSS-OAQYLSRUSA-N
MW521.59 g/mol
LogP2.22
Rot. Bonds8

About N-[(2S)-3,3-dimethyl-1-oxo-1-(2-sulfamoylethylamino)butan-2-yl]-6-fluoro-1-[(4-fluorophenyl)methyl]-5-methylindazole-3-carboxamide

N-[(2S)-3,3-dimethyl-1-oxo-1-(2-sulfamoylethylamino)butan-2-yl]-6-fluoro-1-[(4-fluorophenyl)methyl]-5-methylindazole-3-carboxamide (PubChem CID 58124460) has the molecular formula C24H29F2N5O4S and a molecular weight of 521.59 g/mol. Its IUPAC name is N-[(2S)-3,3-dimethyl-1-oxo-1-(2-sulfamoylethylamino)butan-2-yl]-6-fluoro-1-[(4-fluorophenyl)methyl]-5-methylindazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3,3-dimethyl-1-oxo-1-(2-sulfamoylethylamino)butan-2-yl]-6-fluoro-1-[(4-fluorophenyl)methyl]-5-methylindazole-3-carboxamide
PubChem CID58124460
Molecular FormulaC24H29F2N5O4S
Molecular Weight521.59 g/mol
Exact Mass521.19
IUPAC NameN-[(2S)-3,3-dimethyl-1-oxo-1-(2-sulfamoylethylamino)butan-2-yl]-6-fluoro-1-[(4-fluorophenyl)methyl]-5-methylindazole-3-carboxamide
SMILESCc1cc2c(C(=O)N[C@H](C(=O)NCCS(N)(=O)=O)C(C)(C)C)nn(Cc3ccc(F)cc3)c2cc1F
InChIInChI=1S/C24H29F2N5O4S/c1-14-11-17-19(12-18(14)26)31(13-15-5-7-16(25)8-6-15)30-20(17)22(32)29-21(24(2,3)4)23(33)28-9-10-36(27,34)35/h5-8,11-12,21H,9-10,13H2,1-4H3,(H,28,33)(H,29,32)(H2,27,34,35)/t21-/m1/s1
InChIKeyUDFUVIHCAZTNSS-OAQYLSRUSA-N
XLogP2.22
TPSA136.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.59
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(2S)-3,3-dimethyl-1-oxo-1-(2-sulfamoylethylamino)butan-2-yl]-6-fluoro-1-[(4-fluorophenyl)methyl]-5-methylindazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3,3-dimethyl-1-oxo-1-(2-sulfamoylethylamino)butan-2-yl]-6-fluoro-1-[(4-fluorophenyl)methyl]-5-methylindazole-3-carboxamide?
The IUPAC name of N-[(2S)-3,3-dimethyl-1-oxo-1-(2-sulfamoylethylamino)butan-2-yl]-6-fluoro-1-[(4-fluorophenyl)methyl]-5-methylindazole-3-carboxamide (CID 58124460) is N-[(2S)-3,3-dimethyl-1-oxo-1-(2-sulfamoylethylamino)butan-2-yl]-6-fluoro-1-[(4-fluorophenyl)methyl]-5-methylindazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-3,3-dimethyl-1-oxo-1-(2-sulfamoylethylamino)butan-2-yl]-6-fluoro-1-[(4-fluorophenyl)methyl]-5-methylindazole-3-carboxamide?
The canonical SMILES for N-[(2S)-3,3-dimethyl-1-oxo-1-(2-sulfamoylethylamino)butan-2-yl]-6-fluoro-1-[(4-fluorophenyl)methyl]-5-methylindazole-3-carboxamide is Cc1cc2c(C(=O)N[C@H](C(=O)NCCS(N)(=O)=O)C(C)(C)C)nn(Cc3ccc(F)cc3)c2cc1F.
What is the InChIKey of N-[(2S)-3,3-dimethyl-1-oxo-1-(2-sulfamoylethylamino)butan-2-yl]-6-fluoro-1-[(4-fluorophenyl)methyl]-5-methylindazole-3-carboxamide?
The InChIKey is UDFUVIHCAZTNSS-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H29F2N5O4S/c1-14-11-17-19(12-18(14)26)31(13-15-5-7-16(25)8-6-15)30-20(17)22(32)29-21(24(2,3)4)23(33)28-9-10-36(27,34)35/h5-8,11-12,21H,9-10,13H2,1-4H3,(H,28,33)(H,29,32)(H2,27,34,35)/t21-/m1/s1.
What are the key properties of N-[(2S)-3,3-dimethyl-1-oxo-1-(2-sulfamoylethylamino)butan-2-yl]-6-fluoro-1-[(4-fluorophenyl)methyl]-5-methylindazole-3-carboxamide?
N-[(2S)-3,3-dimethyl-1-oxo-1-(2-sulfamoylethylamino)butan-2-yl]-6-fluoro-1-[(4-fluorophenyl)methyl]-5-methylindazole-3-carboxamide has a molecular weight of 521.59 g/mol, XLogP of 2.22, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3,3-dimethyl-1-oxo-1-(2-sulfamoylethylamino)butan-2-yl]-6-fluoro-1-[(4-fluorophenyl)methyl]-5-methylindazole-3-carboxamide is sourced from PubChem (CID 58124460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).