N-methyl-1-[3-[6-methyl-4-[[3,3,3-trifluoro-2-hydroxy-2-[[(4-methylphenyl)sulfonyl-propylsulfanylamino]methyl]propyl]amino]indazol-1-yl]benzoyl]pyrrolidine-2-carboxamide

C35H41F3N6O5S2 — CID 143791024

IUPACN-methyl-1-[3-[6-methyl-4-[[3,3,3-trifluoro-2-hydroxy-2-[[(4-methylphenyl)sulfonyl-propylsulfanylamino]methyl]propyl]amino]indazol-1-yl]benzoyl]pyrrolidine-2-carboxamide
SMILESCCCSN(CC(O)(CNc1cc(C)cc2c1cnn2-c1cccc(C(=O)N2CCCC2C(=O)NC)c1)C(F)(F)F)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C35H41F3N6O5S2/c1-5-16-50-43(51(48,49)27-13-11-23(2)12-14-27)22-34(47,35(36,37)38)21-40-29-17-24(3)18-31-28(29)20-41-44(31)26-9-6-8-25(19-26)33(46)42-15-7-10-30(42)32(45)39-4/h6,8-9,11-14,17-20,30,40,47H,5,7,10,15-16,21-22H2,1-4H3,(H,39,45)
InChIKeyMBZHPAAECNSOOM-UHFFFAOYSA-N
MW746.88 g/mol
LogP5.45
Rot. Bonds13

About N-methyl-1-[3-[6-methyl-4-[[3,3,3-trifluoro-2-hydroxy-2-[[(4-methylphenyl)sulfonyl-propylsulfanylamino]methyl]propyl]amino]indazol-1-yl]benzoyl]pyrrolidine-2-carboxamide

N-methyl-1-[3-[6-methyl-4-[[3,3,3-trifluoro-2-hydroxy-2-[[(4-methylphenyl)sulfonyl-propylsulfanylamino]methyl]propyl]amino]indazol-1-yl]benzoyl]pyrrolidine-2-carboxamide (PubChem CID 143791024) has the molecular formula C35H41F3N6O5S2 and a molecular weight of 746.88 g/mol. Its IUPAC name is N-methyl-1-[3-[6-methyl-4-[[3,3,3-trifluoro-2-hydroxy-2-[[(4-methylphenyl)sulfonyl-propylsulfanylamino]methyl]propyl]amino]indazol-1-yl]benzoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-methyl-1-[3-[6-methyl-4-[[3,3,3-trifluoro-2-hydroxy-2-[[(4-methylphenyl)sulfonyl-propylsulfanylamino]methyl]propyl]amino]indazol-1-yl]benzoyl]pyrrolidine-2-carboxamide
PubChem CID143791024
Molecular FormulaC35H41F3N6O5S2
Molecular Weight746.88 g/mol
Exact Mass746.25
IUPAC NameN-methyl-1-[3-[6-methyl-4-[[3,3,3-trifluoro-2-hydroxy-2-[[(4-methylphenyl)sulfonyl-propylsulfanylamino]methyl]propyl]amino]indazol-1-yl]benzoyl]pyrrolidine-2-carboxamide
SMILESCCCSN(CC(O)(CNc1cc(C)cc2c1cnn2-c1cccc(C(=O)N2CCCC2C(=O)NC)c1)C(F)(F)F)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C35H41F3N6O5S2/c1-5-16-50-43(51(48,49)27-13-11-23(2)12-14-27)22-34(47,35(36,37)38)21-40-29-17-24(3)18-31-28(29)20-41-44(31)26-9-6-8-25(19-26)33(46)42-15-7-10-30(42)32(45)39-4/h6,8-9,11-14,17-20,30,40,47H,5,7,10,15-16,21-22H2,1-4H3,(H,39,45)
InChIKeyMBZHPAAECNSOOM-UHFFFAOYSA-N
XLogP5.45
TPSA136.87 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.88
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-methyl-1-[3-[6-methyl-4-[[3,3,3-trifluoro-2-hydroxy-2-[[(4-methylphenyl)sulfonyl-propylsulfanylamino]methyl]propyl]amino]indazol-1-yl]benzoyl]pyrrolidine-2-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-methyl-1-[3-[6-methyl-4-[[3,3,3-trifluoro-2-hydroxy-2-[[(4-methylphenyl)sulfonyl-propylsulfanylamino]methyl]propyl]amino]indazol-1-yl]benzoyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-methyl-1-[3-[6-methyl-4-[[3,3,3-trifluoro-2-hydroxy-2-[[(4-methylphenyl)sulfonyl-propylsulfanylamino]methyl]propyl]amino]indazol-1-yl]benzoyl]pyrrolidine-2-carboxamide (CID 143791024) is N-methyl-1-[3-[6-methyl-4-[[3,3,3-trifluoro-2-hydroxy-2-[[(4-methylphenyl)sulfonyl-propylsulfanylamino]methyl]propyl]amino]indazol-1-yl]benzoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-methyl-1-[3-[6-methyl-4-[[3,3,3-trifluoro-2-hydroxy-2-[[(4-methylphenyl)sulfonyl-propylsulfanylamino]methyl]propyl]amino]indazol-1-yl]benzoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-methyl-1-[3-[6-methyl-4-[[3,3,3-trifluoro-2-hydroxy-2-[[(4-methylphenyl)sulfonyl-propylsulfanylamino]methyl]propyl]amino]indazol-1-yl]benzoyl]pyrrolidine-2-carboxamide is CCCSN(CC(O)(CNc1cc(C)cc2c1cnn2-c1cccc(C(=O)N2CCCC2C(=O)NC)c1)C(F)(F)F)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-methyl-1-[3-[6-methyl-4-[[3,3,3-trifluoro-2-hydroxy-2-[[(4-methylphenyl)sulfonyl-propylsulfanylamino]methyl]propyl]amino]indazol-1-yl]benzoyl]pyrrolidine-2-carboxamide?
The InChIKey is MBZHPAAECNSOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41F3N6O5S2/c1-5-16-50-43(51(48,49)27-13-11-23(2)12-14-27)22-34(47,35(36,37)38)21-40-29-17-24(3)18-31-28(29)20-41-44(31)26-9-6-8-25(19-26)33(46)42-15-7-10-30(42)32(45)39-4/h6,8-9,11-14,17-20,30,40,47H,5,7,10,15-16,21-22H2,1-4H3,(H,39,45).
What are the key properties of N-methyl-1-[3-[6-methyl-4-[[3,3,3-trifluoro-2-hydroxy-2-[[(4-methylphenyl)sulfonyl-propylsulfanylamino]methyl]propyl]amino]indazol-1-yl]benzoyl]pyrrolidine-2-carboxamide?
N-methyl-1-[3-[6-methyl-4-[[3,3,3-trifluoro-2-hydroxy-2-[[(4-methylphenyl)sulfonyl-propylsulfanylamino]methyl]propyl]amino]indazol-1-yl]benzoyl]pyrrolidine-2-carboxamide has a molecular weight of 746.88 g/mol, XLogP of 5.45, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[3-[6-methyl-4-[[3,3,3-trifluoro-2-hydroxy-2-[[(4-methylphenyl)sulfonyl-propylsulfanylamino]methyl]propyl]amino]indazol-1-yl]benzoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 143791024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).