tert-butyl 5-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)-3-[(4-fluorophenyl)methylsulfonylamino]indazole-1-carboxylate

C28H27FN6O4S — CID 90711434

IUPACtert-butyl 5-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)-3-[(4-fluorophenyl)methylsulfonylamino]indazole-1-carboxylate
SMILESCC1=NC(C)=C(C#N)C(c2ccc3c(c2)c(NS(=O)(=O)Cc2ccc(F)cc2)nn3C(=O)OC(C)(C)C)C1C#N
InChIInChI=1S/C28H27FN6O4S/c1-16-22(13-30)25(23(14-31)17(2)32-16)19-8-11-24-21(12-19)26(33-35(24)27(36)39-28(3,4)5)34-40(37,38)15-18-6-9-20(29)10-7-18/h6-12,22,25H,15H2,1-5H3,(H,33,34)
InChIKeyCQEOGPORGLLJNS-UHFFFAOYSA-N
MW562.63 g/mol
LogP5.40
Rot. Bonds5

About tert-butyl 5-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)-3-[(4-fluorophenyl)methylsulfonylamino]indazole-1-carboxylate

tert-butyl 5-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)-3-[(4-fluorophenyl)methylsulfonylamino]indazole-1-carboxylate (PubChem CID 90711434) has the molecular formula C28H27FN6O4S and a molecular weight of 562.63 g/mol. Its IUPAC name is tert-butyl 5-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)-3-[(4-fluorophenyl)methylsulfonylamino]indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)-3-[(4-fluorophenyl)methylsulfonylamino]indazole-1-carboxylate
PubChem CID90711434
Molecular FormulaC28H27FN6O4S
Molecular Weight562.63 g/mol
Exact Mass562.18
IUPAC Nametert-butyl 5-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)-3-[(4-fluorophenyl)methylsulfonylamino]indazole-1-carboxylate
SMILESCC1=NC(C)=C(C#N)C(c2ccc3c(c2)c(NS(=O)(=O)Cc2ccc(F)cc2)nn3C(=O)OC(C)(C)C)C1C#N
InChIInChI=1S/C28H27FN6O4S/c1-16-22(13-30)25(23(14-31)17(2)32-16)19-8-11-24-21(12-19)26(33-35(24)27(36)39-28(3,4)5)34-40(37,38)15-18-6-9-20(29)10-7-18/h6-12,22,25H,15H2,1-5H3,(H,33,34)
InChIKeyCQEOGPORGLLJNS-UHFFFAOYSA-N
XLogP5.40
TPSA150.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.63
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 5-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)-3-[(4-fluorophenyl)methylsulfonylamino]indazole-1-carboxylate 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 tert-butyl 5-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)-3-[(4-fluorophenyl)methylsulfonylamino]indazole-1-carboxylate?
The IUPAC name of tert-butyl 5-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)-3-[(4-fluorophenyl)methylsulfonylamino]indazole-1-carboxylate (CID 90711434) is tert-butyl 5-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)-3-[(4-fluorophenyl)methylsulfonylamino]indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)-3-[(4-fluorophenyl)methylsulfonylamino]indazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)-3-[(4-fluorophenyl)methylsulfonylamino]indazole-1-carboxylate is CC1=NC(C)=C(C#N)C(c2ccc3c(c2)c(NS(=O)(=O)Cc2ccc(F)cc2)nn3C(=O)OC(C)(C)C)C1C#N.
What is the InChIKey of tert-butyl 5-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)-3-[(4-fluorophenyl)methylsulfonylamino]indazole-1-carboxylate?
The InChIKey is CQEOGPORGLLJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN6O4S/c1-16-22(13-30)25(23(14-31)17(2)32-16)19-8-11-24-21(12-19)26(33-35(24)27(36)39-28(3,4)5)34-40(37,38)15-18-6-9-20(29)10-7-18/h6-12,22,25H,15H2,1-5H3,(H,33,34).
What are the key properties of tert-butyl 5-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)-3-[(4-fluorophenyl)methylsulfonylamino]indazole-1-carboxylate?
tert-butyl 5-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)-3-[(4-fluorophenyl)methylsulfonylamino]indazole-1-carboxylate has a molecular weight of 562.63 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)-3-[(4-fluorophenyl)methylsulfonylamino]indazole-1-carboxylate is sourced from PubChem (CID 90711434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).