N-[(2S)-1-[2-[(4-cyanophenyl)sulfonylamino]ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide

C30H31FN6O4S — CID 58124447

IUPACN-[(2S)-1-[2-[(4-cyanophenyl)sulfonylamino]ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)c1nn(Cc2ccc(F)cc2)c2ccccc12)C(=O)NCCNS(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C30H31FN6O4S/c1-30(2,3)27(29(39)33-16-17-34-42(40,41)23-14-10-20(18-32)11-15-23)35-28(38)26-24-6-4-5-7-25(24)37(36-26)19-21-8-12-22(31)13-9-21/h4-15,27,34H,16-17,19H2,1-3H3,(H,33,39)(H,35,38)/t27-/m1/s1
InChIKeyFOCXZXWBZOZJIT-HHHXNRCGSA-N
MW590.68 g/mol
LogP3.33
Rot. Bonds10

About N-[(2S)-1-[2-[(4-cyanophenyl)sulfonylamino]ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide

N-[(2S)-1-[2-[(4-cyanophenyl)sulfonylamino]ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide (PubChem CID 58124447) has the molecular formula C30H31FN6O4S and a molecular weight of 590.68 g/mol. Its IUPAC name is N-[(2S)-1-[2-[(4-cyanophenyl)sulfonylamino]ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[2-[(4-cyanophenyl)sulfonylamino]ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
PubChem CID58124447
Molecular FormulaC30H31FN6O4S
Molecular Weight590.68 g/mol
Exact Mass590.21
IUPAC NameN-[(2S)-1-[2-[(4-cyanophenyl)sulfonylamino]ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)c1nn(Cc2ccc(F)cc2)c2ccccc12)C(=O)NCCNS(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C30H31FN6O4S/c1-30(2,3)27(29(39)33-16-17-34-42(40,41)23-14-10-20(18-32)11-15-23)35-28(38)26-24-6-4-5-7-25(24)37(36-26)19-21-8-12-22(31)13-9-21/h4-15,27,34H,16-17,19H2,1-3H3,(H,33,39)(H,35,38)/t27-/m1/s1
InChIKeyFOCXZXWBZOZJIT-HHHXNRCGSA-N
XLogP3.33
TPSA145.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.68
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[(2S)-1-[2-[(4-cyanophenyl)sulfonylamino]ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-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)-1-[2-[(4-cyanophenyl)sulfonylamino]ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide?
The IUPAC name of N-[(2S)-1-[2-[(4-cyanophenyl)sulfonylamino]ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide (CID 58124447) is N-[(2S)-1-[2-[(4-cyanophenyl)sulfonylamino]ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-[2-[(4-cyanophenyl)sulfonylamino]ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide?
The canonical SMILES for N-[(2S)-1-[2-[(4-cyanophenyl)sulfonylamino]ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide is CC(C)(C)[C@H](NC(=O)c1nn(Cc2ccc(F)cc2)c2ccccc12)C(=O)NCCNS(=O)(=O)c1ccc(C#N)cc1.
What is the InChIKey of N-[(2S)-1-[2-[(4-cyanophenyl)sulfonylamino]ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide?
The InChIKey is FOCXZXWBZOZJIT-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H31FN6O4S/c1-30(2,3)27(29(39)33-16-17-34-42(40,41)23-14-10-20(18-32)11-15-23)35-28(38)26-24-6-4-5-7-25(24)37(36-26)19-21-8-12-22(31)13-9-21/h4-15,27,34H,16-17,19H2,1-3H3,(H,33,39)(H,35,38)/t27-/m1/s1.
What are the key properties of N-[(2S)-1-[2-[(4-cyanophenyl)sulfonylamino]ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide?
N-[(2S)-1-[2-[(4-cyanophenyl)sulfonylamino]ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide has a molecular weight of 590.68 g/mol, XLogP of 3.33, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[2-[(4-cyanophenyl)sulfonylamino]ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide is sourced from PubChem (CID 58124447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).