2-[[3-cyano-1-[6-[2-(dimethylamino)ethylamino]pyridazin-3-yl]indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]-3,3-dimethylbutanoic acid

C29H31Cl2N7O4S — CID 68586271

IUPAC2-[[3-cyano-1-[6-[2-(dimethylamino)ethylamino]pyridazin-3-yl]indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]-3,3-dimethylbutanoic acid
SMILESCN(C)CCNc1ccc(-n2cc(C#N)c3cc(N(C(C(=O)O)C(C)(C)C)S(=O)(=O)c4cc(Cl)cc(Cl)c4)ccc32)nn1
InChIInChI=1S/C29H31Cl2N7O4S/c1-29(2,3)27(28(39)40)38(43(41,42)22-13-19(30)12-20(31)14-22)21-6-7-24-23(15-21)18(16-32)17-37(24)26-9-8-25(34-35-26)33-10-11-36(4)5/h6-9,12-15,17,27H,10-11H2,1-5H3,(H,33,34)(H,39,40)
InChIKeyKYXWQWMLIJTQHV-UHFFFAOYSA-N
MW644.59 g/mol
LogP5.27
Rot. Bonds10

About 2-[[3-cyano-1-[6-[2-(dimethylamino)ethylamino]pyridazin-3-yl]indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]-3,3-dimethylbutanoic acid

2-[[3-cyano-1-[6-[2-(dimethylamino)ethylamino]pyridazin-3-yl]indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]-3,3-dimethylbutanoic acid (PubChem CID 68586271) has the molecular formula C29H31Cl2N7O4S and a molecular weight of 644.59 g/mol. Its IUPAC name is 2-[[3-cyano-1-[6-[2-(dimethylamino)ethylamino]pyridazin-3-yl]indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[[3-cyano-1-[6-[2-(dimethylamino)ethylamino]pyridazin-3-yl]indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]-3,3-dimethylbutanoic acid
PubChem CID68586271
Molecular FormulaC29H31Cl2N7O4S
Molecular Weight644.59 g/mol
Exact Mass643.15
IUPAC Name2-[[3-cyano-1-[6-[2-(dimethylamino)ethylamino]pyridazin-3-yl]indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]-3,3-dimethylbutanoic acid
SMILESCN(C)CCNc1ccc(-n2cc(C#N)c3cc(N(C(C(=O)O)C(C)(C)C)S(=O)(=O)c4cc(Cl)cc(Cl)c4)ccc32)nn1
InChIInChI=1S/C29H31Cl2N7O4S/c1-29(2,3)27(28(39)40)38(43(41,42)22-13-19(30)12-20(31)14-22)21-6-7-24-23(15-21)18(16-32)17-37(24)26-9-8-25(34-35-26)33-10-11-36(4)5/h6-9,12-15,17,27H,10-11H2,1-5H3,(H,33,34)(H,39,40)
InChIKeyKYXWQWMLIJTQHV-UHFFFAOYSA-N
XLogP5.27
TPSA144.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.59
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-1-[6-[2-(dimethylamino)ethylamino]pyridazin-3-yl]indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[[3-cyano-1-[6-[2-(dimethylamino)ethylamino]pyridazin-3-yl]indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]-3,3-dimethylbutanoic acid (CID 68586271) is 2-[[3-cyano-1-[6-[2-(dimethylamino)ethylamino]pyridazin-3-yl]indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[[3-cyano-1-[6-[2-(dimethylamino)ethylamino]pyridazin-3-yl]indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[[3-cyano-1-[6-[2-(dimethylamino)ethylamino]pyridazin-3-yl]indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]-3,3-dimethylbutanoic acid is CN(C)CCNc1ccc(-n2cc(C#N)c3cc(N(C(C(=O)O)C(C)(C)C)S(=O)(=O)c4cc(Cl)cc(Cl)c4)ccc32)nn1.
What is the InChIKey of 2-[[3-cyano-1-[6-[2-(dimethylamino)ethylamino]pyridazin-3-yl]indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]-3,3-dimethylbutanoic acid?
The InChIKey is KYXWQWMLIJTQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31Cl2N7O4S/c1-29(2,3)27(28(39)40)38(43(41,42)22-13-19(30)12-20(31)14-22)21-6-7-24-23(15-21)18(16-32)17-37(24)26-9-8-25(34-35-26)33-10-11-36(4)5/h6-9,12-15,17,27H,10-11H2,1-5H3,(H,33,34)(H,39,40).
What are the key properties of 2-[[3-cyano-1-[6-[2-(dimethylamino)ethylamino]pyridazin-3-yl]indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]-3,3-dimethylbutanoic acid?
2-[[3-cyano-1-[6-[2-(dimethylamino)ethylamino]pyridazin-3-yl]indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]-3,3-dimethylbutanoic acid has a molecular weight of 644.59 g/mol, XLogP of 5.27, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyano-1-[6-[2-(dimethylamino)ethylamino]pyridazin-3-yl]indol-5-yl]-(3,5-dichlorophenyl)sulfonylamino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 68586271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).