2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(trifluoromethyl)pyrimidin-4-yl]indol-5-yl]amino]-3,3-dimethylbutanoic acid

C25H21Cl2F3N4O4S — CID 68587299

IUPAC2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(trifluoromethyl)pyrimidin-4-yl]indol-5-yl]amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)N(c1ccc2c(ccn2-c2cc(C(F)(F)F)ncn2)c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C25H21Cl2F3N4O4S/c1-24(2,3)22(23(35)36)34(39(37,38)18-10-15(26)9-16(27)11-18)17-4-5-19-14(8-17)6-7-33(19)21-12-20(25(28,29)30)31-13-32-21/h4-13,22H,1-3H3,(H,35,36)
InChIKeyVBAHZTPAIWUUME-UHFFFAOYSA-N
MW601.43 g/mol
LogP6.44
Rot. Bonds6

About 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(trifluoromethyl)pyrimidin-4-yl]indol-5-yl]amino]-3,3-dimethylbutanoic acid

2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(trifluoromethyl)pyrimidin-4-yl]indol-5-yl]amino]-3,3-dimethylbutanoic acid (PubChem CID 68587299) has the molecular formula C25H21Cl2F3N4O4S and a molecular weight of 601.43 g/mol. Its IUPAC name is 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(trifluoromethyl)pyrimidin-4-yl]indol-5-yl]amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(trifluoromethyl)pyrimidin-4-yl]indol-5-yl]amino]-3,3-dimethylbutanoic acid
PubChem CID68587299
Molecular FormulaC25H21Cl2F3N4O4S
Molecular Weight601.43 g/mol
Exact Mass600.06
IUPAC Name2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(trifluoromethyl)pyrimidin-4-yl]indol-5-yl]amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)N(c1ccc2c(ccn2-c2cc(C(F)(F)F)ncn2)c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C25H21Cl2F3N4O4S/c1-24(2,3)22(23(35)36)34(39(37,38)18-10-15(26)9-16(27)11-18)17-4-5-19-14(8-17)6-7-33(19)21-12-20(25(28,29)30)31-13-32-21/h4-13,22H,1-3H3,(H,35,36)
InChIKeyVBAHZTPAIWUUME-UHFFFAOYSA-N
XLogP6.44
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.43
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(trifluoromethyl)pyrimidin-4-yl]indol-5-yl]amino]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(trifluoromethyl)pyrimidin-4-yl]indol-5-yl]amino]-3,3-dimethylbutanoic acid (CID 68587299) is 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(trifluoromethyl)pyrimidin-4-yl]indol-5-yl]amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(trifluoromethyl)pyrimidin-4-yl]indol-5-yl]amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(trifluoromethyl)pyrimidin-4-yl]indol-5-yl]amino]-3,3-dimethylbutanoic acid is CC(C)(C)C(C(=O)O)N(c1ccc2c(ccn2-c2cc(C(F)(F)F)ncn2)c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(trifluoromethyl)pyrimidin-4-yl]indol-5-yl]amino]-3,3-dimethylbutanoic acid?
The InChIKey is VBAHZTPAIWUUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2F3N4O4S/c1-24(2,3)22(23(35)36)34(39(37,38)18-10-15(26)9-16(27)11-18)17-4-5-19-14(8-17)6-7-33(19)21-12-20(25(28,29)30)31-13-32-21/h4-13,22H,1-3H3,(H,35,36).
What are the key properties of 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(trifluoromethyl)pyrimidin-4-yl]indol-5-yl]amino]-3,3-dimethylbutanoic acid?
2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(trifluoromethyl)pyrimidin-4-yl]indol-5-yl]amino]-3,3-dimethylbutanoic acid has a molecular weight of 601.43 g/mol, XLogP of 6.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(trifluoromethyl)pyrimidin-4-yl]indol-5-yl]amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 68587299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).