2-[(3,5-dichlorophenyl)sulfonyl-[1-[3-(trifluoromethyl)-2-pyridinyl]indol-5-yl]amino]-3,3-dimethylbutanoic acid

C26H22Cl2F3N3O4S — CID 68586392

IUPAC2-[(3,5-dichlorophenyl)sulfonyl-[1-[3-(trifluoromethyl)-2-pyridinyl]indol-5-yl]amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)N(c1ccc2c(ccn2-c2ncccc2C(F)(F)F)c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C26H22Cl2F3N3O4S/c1-25(2,3)22(24(35)36)34(39(37,38)19-13-16(27)12-17(28)14-19)18-6-7-21-15(11-18)8-10-33(21)23-20(26(29,30)31)5-4-9-32-23/h4-14,22H,1-3H3,(H,35,36)
InChIKeyJFRGIZHVEZMDNY-UHFFFAOYSA-N
MW600.45 g/mol
LogP7.05
Rot. Bonds6

About 2-[(3,5-dichlorophenyl)sulfonyl-[1-[3-(trifluoromethyl)-2-pyridinyl]indol-5-yl]amino]-3,3-dimethylbutanoic acid

2-[(3,5-dichlorophenyl)sulfonyl-[1-[3-(trifluoromethyl)-2-pyridinyl]indol-5-yl]amino]-3,3-dimethylbutanoic acid (PubChem CID 68586392) has the molecular formula C26H22Cl2F3N3O4S and a molecular weight of 600.45 g/mol. Its IUPAC name is 2-[(3,5-dichlorophenyl)sulfonyl-[1-[3-(trifluoromethyl)-2-pyridinyl]indol-5-yl]amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[(3,5-dichlorophenyl)sulfonyl-[1-[3-(trifluoromethyl)-2-pyridinyl]indol-5-yl]amino]-3,3-dimethylbutanoic acid
PubChem CID68586392
Molecular FormulaC26H22Cl2F3N3O4S
Molecular Weight600.45 g/mol
Exact Mass599.07
IUPAC Name2-[(3,5-dichlorophenyl)sulfonyl-[1-[3-(trifluoromethyl)-2-pyridinyl]indol-5-yl]amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)N(c1ccc2c(ccn2-c2ncccc2C(F)(F)F)c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C26H22Cl2F3N3O4S/c1-25(2,3)22(24(35)36)34(39(37,38)19-13-16(27)12-17(28)14-19)18-6-7-21-15(11-18)8-10-33(21)23-20(26(29,30)31)5-4-9-32-23/h4-14,22H,1-3H3,(H,35,36)
InChIKeyJFRGIZHVEZMDNY-UHFFFAOYSA-N
XLogP7.05
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.45
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dichlorophenyl)sulfonyl-[1-[3-(trifluoromethyl)-2-pyridinyl]indol-5-yl]amino]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[(3,5-dichlorophenyl)sulfonyl-[1-[3-(trifluoromethyl)-2-pyridinyl]indol-5-yl]amino]-3,3-dimethylbutanoic acid (CID 68586392) is 2-[(3,5-dichlorophenyl)sulfonyl-[1-[3-(trifluoromethyl)-2-pyridinyl]indol-5-yl]amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[(3,5-dichlorophenyl)sulfonyl-[1-[3-(trifluoromethyl)-2-pyridinyl]indol-5-yl]amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[(3,5-dichlorophenyl)sulfonyl-[1-[3-(trifluoromethyl)-2-pyridinyl]indol-5-yl]amino]-3,3-dimethylbutanoic acid is CC(C)(C)C(C(=O)O)N(c1ccc2c(ccn2-c2ncccc2C(F)(F)F)c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 2-[(3,5-dichlorophenyl)sulfonyl-[1-[3-(trifluoromethyl)-2-pyridinyl]indol-5-yl]amino]-3,3-dimethylbutanoic acid?
The InChIKey is JFRGIZHVEZMDNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2F3N3O4S/c1-25(2,3)22(24(35)36)34(39(37,38)19-13-16(27)12-17(28)14-19)18-6-7-21-15(11-18)8-10-33(21)23-20(26(29,30)31)5-4-9-32-23/h4-14,22H,1-3H3,(H,35,36).
What are the key properties of 2-[(3,5-dichlorophenyl)sulfonyl-[1-[3-(trifluoromethyl)-2-pyridinyl]indol-5-yl]amino]-3,3-dimethylbutanoic acid?
2-[(3,5-dichlorophenyl)sulfonyl-[1-[3-(trifluoromethyl)-2-pyridinyl]indol-5-yl]amino]-3,3-dimethylbutanoic acid has a molecular weight of 600.45 g/mol, XLogP of 7.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dichlorophenyl)sulfonyl-[1-[3-(trifluoromethyl)-2-pyridinyl]indol-5-yl]amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 68586392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).