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

C25H23Cl2F3N6O4S — CID 59277450

IUPAC2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[2-(dimethylamino)ethylamino]pyridazin-3-yl]-3-(trifluoromethyl)indol-5-yl]amino]acetic acid
SMILESCN(C)CCNc1ccc(-n2cc(C(F)(F)F)c3cc(N(CC(=O)O)S(=O)(=O)c4cc(Cl)cc(Cl)c4)ccc32)nn1
InChIInChI=1S/C25H23Cl2F3N6O4S/c1-34(2)8-7-31-22-5-6-23(33-32-22)35-13-20(25(28,29)30)19-12-17(3-4-21(19)35)36(14-24(37)38)41(39,40)18-10-15(26)9-16(27)11-18/h3-6,9-13H,7-8,14H2,1-2H3,(H,31,32)(H,37,38)
InChIKeyVQPPTXCTBQYTJK-UHFFFAOYSA-N
MW631.46 g/mol
LogP5.00
Rot. Bonds10

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

2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[2-(dimethylamino)ethylamino]pyridazin-3-yl]-3-(trifluoromethyl)indol-5-yl]amino]acetic acid (PubChem CID 59277450) has the molecular formula C25H23Cl2F3N6O4S and a molecular weight of 631.46 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]acetic acid.

Molecular Properties

Compound Name2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[2-(dimethylamino)ethylamino]pyridazin-3-yl]-3-(trifluoromethyl)indol-5-yl]amino]acetic acid
PubChem CID59277450
Molecular FormulaC25H23Cl2F3N6O4S
Molecular Weight631.46 g/mol
Exact Mass630.08
IUPAC Name2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[2-(dimethylamino)ethylamino]pyridazin-3-yl]-3-(trifluoromethyl)indol-5-yl]amino]acetic acid
SMILESCN(C)CCNc1ccc(-n2cc(C(F)(F)F)c3cc(N(CC(=O)O)S(=O)(=O)c4cc(Cl)cc(Cl)c4)ccc32)nn1
InChIInChI=1S/C25H23Cl2F3N6O4S/c1-34(2)8-7-31-22-5-6-23(33-32-22)35-13-20(25(28,29)30)19-12-17(3-4-21(19)35)36(14-24(37)38)41(39,40)18-10-15(26)9-16(27)11-18/h3-6,9-13H,7-8,14H2,1-2H3,(H,31,32)(H,37,38)
InChIKeyVQPPTXCTBQYTJK-UHFFFAOYSA-N
XLogP5.00
TPSA120.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.46
LogP ≤ 55.00
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]acetic acid?
The IUPAC name of 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[2-(dimethylamino)ethylamino]pyridazin-3-yl]-3-(trifluoromethyl)indol-5-yl]amino]acetic acid (CID 59277450) is 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[2-(dimethylamino)ethylamino]pyridazin-3-yl]-3-(trifluoromethyl)indol-5-yl]amino]acetic 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]acetic acid?
The canonical SMILES for 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[2-(dimethylamino)ethylamino]pyridazin-3-yl]-3-(trifluoromethyl)indol-5-yl]amino]acetic acid is CN(C)CCNc1ccc(-n2cc(C(F)(F)F)c3cc(N(CC(=O)O)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]acetic acid?
The InChIKey is VQPPTXCTBQYTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2F3N6O4S/c1-34(2)8-7-31-22-5-6-23(33-32-22)35-13-20(25(28,29)30)19-12-17(3-4-21(19)35)36(14-24(37)38)41(39,40)18-10-15(26)9-16(27)11-18/h3-6,9-13H,7-8,14H2,1-2H3,(H,31,32)(H,37,38).
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]acetic acid?
2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[2-(dimethylamino)ethylamino]pyridazin-3-yl]-3-(trifluoromethyl)indol-5-yl]amino]acetic acid has a molecular weight of 631.46 g/mol, XLogP of 5.00, 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]acetic acid is sourced from PubChem (CID 59277450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).