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

C29H31Cl2F3N6O4S — CID 59277472

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

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

tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[2-(dimethylamino)ethylamino]pyridazin-3-yl]-3-(trifluoromethyl)indol-5-yl]amino]acetate (PubChem CID 59277472) has the molecular formula C29H31Cl2F3N6O4S and a molecular weight of 687.57 g/mol. Its IUPAC name is tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[2-(dimethylamino)ethylamino]pyridazin-3-yl]-3-(trifluoromethyl)indol-5-yl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[2-(dimethylamino)ethylamino]pyridazin-3-yl]-3-(trifluoromethyl)indol-5-yl]amino]acetate
PubChem CID59277472
Molecular FormulaC29H31Cl2F3N6O4S
Molecular Weight687.57 g/mol
Exact Mass686.15
IUPAC Nametert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[2-(dimethylamino)ethylamino]pyridazin-3-yl]-3-(trifluoromethyl)indol-5-yl]amino]acetate
SMILESCN(C)CCNc1ccc(-n2cc(C(F)(F)F)c3cc(N(CC(=O)OC(C)(C)C)S(=O)(=O)c4cc(Cl)cc(Cl)c4)ccc32)nn1
InChIInChI=1S/C29H31Cl2F3N6O4S/c1-28(2,3)44-27(41)17-40(45(42,43)21-13-18(30)12-19(31)14-21)20-6-7-24-22(15-20)23(29(32,33)34)16-39(24)26-9-8-25(36-37-26)35-10-11-38(4)5/h6-9,12-16H,10-11,17H2,1-5H3,(H,35,36)
InChIKeyYFUQLBOMOJGROB-UHFFFAOYSA-N
XLogP6.26
TPSA109.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.57
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[2-(dimethylamino)ethylamino]pyridazin-3-yl]-3-(trifluoromethyl)indol-5-yl]amino]acetate?
The IUPAC name of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[2-(dimethylamino)ethylamino]pyridazin-3-yl]-3-(trifluoromethyl)indol-5-yl]amino]acetate (CID 59277472) is tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[2-(dimethylamino)ethylamino]pyridazin-3-yl]-3-(trifluoromethyl)indol-5-yl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[2-(dimethylamino)ethylamino]pyridazin-3-yl]-3-(trifluoromethyl)indol-5-yl]amino]acetate?
The canonical SMILES for tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[2-(dimethylamino)ethylamino]pyridazin-3-yl]-3-(trifluoromethyl)indol-5-yl]amino]acetate is CN(C)CCNc1ccc(-n2cc(C(F)(F)F)c3cc(N(CC(=O)OC(C)(C)C)S(=O)(=O)c4cc(Cl)cc(Cl)c4)ccc32)nn1.
What is the InChIKey of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[2-(dimethylamino)ethylamino]pyridazin-3-yl]-3-(trifluoromethyl)indol-5-yl]amino]acetate?
The InChIKey is YFUQLBOMOJGROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31Cl2F3N6O4S/c1-28(2,3)44-27(41)17-40(45(42,43)21-13-18(30)12-19(31)14-21)20-6-7-24-22(15-20)23(29(32,33)34)16-39(24)26-9-8-25(36-37-26)35-10-11-38(4)5/h6-9,12-16H,10-11,17H2,1-5H3,(H,35,36).
What are the key properties of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[2-(dimethylamino)ethylamino]pyridazin-3-yl]-3-(trifluoromethyl)indol-5-yl]amino]acetate?
tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[2-(dimethylamino)ethylamino]pyridazin-3-yl]-3-(trifluoromethyl)indol-5-yl]amino]acetate has a molecular weight of 687.57 g/mol, XLogP of 6.26, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[2-(dimethylamino)ethylamino]pyridazin-3-yl]-3-(trifluoromethyl)indol-5-yl]amino]acetate is sourced from PubChem (CID 59277472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).