2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[2-(dimethylamino)ethylamino]pyridazin-3-yl]-3-(trifluoromethyl)indol-5-yl]amino]-3,3-dimethylbutanoic acid

C29H31Cl2F3N6O4S — CID 68586207

IUPAC2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[2-(dimethylamino)ethylamino]pyridazin-3-yl]-3-(trifluoromethyl)indol-5-yl]amino]-3,3-dimethylbutanoic acid
SMILESCN(C)CCNc1ccc(-n2cc(C(F)(F)F)c3cc(N(C(C(=O)O)C(C)(C)C)S(=O)(=O)c4cc(Cl)cc(Cl)c4)ccc32)nn1
InChIInChI=1S/C29H31Cl2F3N6O4S/c1-28(2,3)26(27(41)42)40(45(43,44)20-13-17(30)12-18(31)14-20)19-6-7-23-21(15-19)22(29(32,33)34)16-39(23)25-9-8-24(36-37-25)35-10-11-38(4)5/h6-9,12-16,26H,10-11H2,1-5H3,(H,35,36)(H,41,42)
InChIKeySUKGERNPCZYKSW-UHFFFAOYSA-N
MW687.57 g/mol
LogP6.41
Rot. Bonds10

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

2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[2-(dimethylamino)ethylamino]pyridazin-3-yl]-3-(trifluoromethyl)indol-5-yl]amino]-3,3-dimethylbutanoic acid (PubChem CID 68586207) has the molecular formula C29H31Cl2F3N6O4S and a molecular weight of 687.57 g/mol. Its IUPAC name is 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[2-(dimethylamino)ethylamino]pyridazin-3-yl]-3-(trifluoromethyl)indol-5-yl]amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[2-(dimethylamino)ethylamino]pyridazin-3-yl]-3-(trifluoromethyl)indol-5-yl]amino]-3,3-dimethylbutanoic acid
PubChem CID68586207
Molecular FormulaC29H31Cl2F3N6O4S
Molecular Weight687.57 g/mol
Exact Mass686.15
IUPAC Name2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[2-(dimethylamino)ethylamino]pyridazin-3-yl]-3-(trifluoromethyl)indol-5-yl]amino]-3,3-dimethylbutanoic acid
SMILESCN(C)CCNc1ccc(-n2cc(C(F)(F)F)c3cc(N(C(C(=O)O)C(C)(C)C)S(=O)(=O)c4cc(Cl)cc(Cl)c4)ccc32)nn1
InChIInChI=1S/C29H31Cl2F3N6O4S/c1-28(2,3)26(27(41)42)40(45(43,44)20-13-17(30)12-18(31)14-20)19-6-7-23-21(15-19)22(29(32,33)34)16-39(23)25-9-8-24(36-37-25)35-10-11-38(4)5/h6-9,12-16,26H,10-11H2,1-5H3,(H,35,36)(H,41,42)
InChIKeySUKGERNPCZYKSW-UHFFFAOYSA-N
XLogP6.41
TPSA120.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.57
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[2-(dimethylamino)ethylamino]pyridazin-3-yl]-3-(trifluoromethyl)indol-5-yl]amino]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[2-(dimethylamino)ethylamino]pyridazin-3-yl]-3-(trifluoromethyl)indol-5-yl]amino]-3,3-dimethylbutanoic acid (CID 68586207) is 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[2-(dimethylamino)ethylamino]pyridazin-3-yl]-3-(trifluoromethyl)indol-5-yl]amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[2-(dimethylamino)ethylamino]pyridazin-3-yl]-3-(trifluoromethyl)indol-5-yl]amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[2-(dimethylamino)ethylamino]pyridazin-3-yl]-3-(trifluoromethyl)indol-5-yl]amino]-3,3-dimethylbutanoic acid is CN(C)CCNc1ccc(-n2cc(C(F)(F)F)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-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[2-(dimethylamino)ethylamino]pyridazin-3-yl]-3-(trifluoromethyl)indol-5-yl]amino]-3,3-dimethylbutanoic acid?
The InChIKey is SUKGERNPCZYKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31Cl2F3N6O4S/c1-28(2,3)26(27(41)42)40(45(43,44)20-13-17(30)12-18(31)14-20)19-6-7-23-21(15-19)22(29(32,33)34)16-39(23)25-9-8-24(36-37-25)35-10-11-38(4)5/h6-9,12-16,26H,10-11H2,1-5H3,(H,35,36)(H,41,42).
What are the key properties of 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[2-(dimethylamino)ethylamino]pyridazin-3-yl]-3-(trifluoromethyl)indol-5-yl]amino]-3,3-dimethylbutanoic acid?
2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[2-(dimethylamino)ethylamino]pyridazin-3-yl]-3-(trifluoromethyl)indol-5-yl]amino]-3,3-dimethylbutanoic acid has a molecular weight of 687.57 g/mol, XLogP of 6.41, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[2-(dimethylamino)ethylamino]pyridazin-3-yl]-3-(trifluoromethyl)indol-5-yl]amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 68586207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).