4-[12-fluoro-8-(4-methylphenyl)sulfonyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoic acid

C29H19FN4O4S — CID 66696925

IUPAC4-[12-fluoro-8-(4-methylphenyl)sulfonyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoic acid
SMILESCc1ccc(S(=O)(=O)n2c3cnc(-c4cccnc4)cc3c3c(-c4ccc(C(=O)O)cc4)c(F)cnc32)cc1
InChIInChI=1S/C29H19FN4O4S/c1-17-4-10-21(11-5-17)39(37,38)34-25-16-32-24(20-3-2-12-31-14-20)13-22(25)27-26(23(30)15-33-28(27)34)18-6-8-19(9-7-18)29(35)36/h2-16H,1H3,(H,35,36)
InChIKeyNHIADUMKQGGCOC-UHFFFAOYSA-N
MW538.56 g/mol
LogP5.70
Rot. Bonds5

About 4-[12-fluoro-8-(4-methylphenyl)sulfonyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoic acid

4-[12-fluoro-8-(4-methylphenyl)sulfonyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoic acid (PubChem CID 66696925) has the molecular formula C29H19FN4O4S and a molecular weight of 538.56 g/mol. Its IUPAC name is 4-[12-fluoro-8-(4-methylphenyl)sulfonyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoic acid.

Molecular Properties

Compound Name4-[12-fluoro-8-(4-methylphenyl)sulfonyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoic acid
PubChem CID66696925
Molecular FormulaC29H19FN4O4S
Molecular Weight538.56 g/mol
Exact Mass538.11
IUPAC Name4-[12-fluoro-8-(4-methylphenyl)sulfonyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoic acid
SMILESCc1ccc(S(=O)(=O)n2c3cnc(-c4cccnc4)cc3c3c(-c4ccc(C(=O)O)cc4)c(F)cnc32)cc1
InChIInChI=1S/C29H19FN4O4S/c1-17-4-10-21(11-5-17)39(37,38)34-25-16-32-24(20-3-2-12-31-14-20)13-22(25)27-26(23(30)15-33-28(27)34)18-6-8-19(9-7-18)29(35)36/h2-16H,1H3,(H,35,36)
InChIKeyNHIADUMKQGGCOC-UHFFFAOYSA-N
XLogP5.70
TPSA115.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.56
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[12-fluoro-8-(4-methylphenyl)sulfonyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[12-fluoro-8-(4-methylphenyl)sulfonyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoic acid?
The IUPAC name of 4-[12-fluoro-8-(4-methylphenyl)sulfonyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoic acid (CID 66696925) is 4-[12-fluoro-8-(4-methylphenyl)sulfonyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoic acid.
What is the SMILES notation for 4-[12-fluoro-8-(4-methylphenyl)sulfonyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoic acid?
The canonical SMILES for 4-[12-fluoro-8-(4-methylphenyl)sulfonyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoic acid is Cc1ccc(S(=O)(=O)n2c3cnc(-c4cccnc4)cc3c3c(-c4ccc(C(=O)O)cc4)c(F)cnc32)cc1.
What is the InChIKey of 4-[12-fluoro-8-(4-methylphenyl)sulfonyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoic acid?
The InChIKey is NHIADUMKQGGCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19FN4O4S/c1-17-4-10-21(11-5-17)39(37,38)34-25-16-32-24(20-3-2-12-31-14-20)13-22(25)27-26(23(30)15-33-28(27)34)18-6-8-19(9-7-18)29(35)36/h2-16H,1H3,(H,35,36).
What are the key properties of 4-[12-fluoro-8-(4-methylphenyl)sulfonyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoic acid?
4-[12-fluoro-8-(4-methylphenyl)sulfonyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoic acid has a molecular weight of 538.56 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[12-fluoro-8-(4-methylphenyl)sulfonyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoic acid is sourced from PubChem (CID 66696925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).