4-[[7-(2,6-difluoro-5-methylcyclohexa-1,3-dien-1-yl)-4-methyl-3-thia-8,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-13-yl]amino]benzoic acid

C25H20F2N4O2S — CID 163761378

IUPAC4-[[7-(2,6-difluoro-5-methylcyclohexa-1,3-dien-1-yl)-4-methyl-3-thia-8,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-13-yl]amino]benzoic acid
SMILESCc1cc2c(s1)-c1nc(Nc3ccc(C(=O)O)cc3)ncc1CN=C2C1=C(F)C=CC(C)C1F
InChIInChI=1S/C25H20F2N4O2S/c1-12-3-8-18(26)19(20(12)27)22-17-9-13(2)34-23(17)21-15(10-28-22)11-29-25(31-21)30-16-6-4-14(5-7-16)24(32)33/h3-9,11-12,20H,10H2,1-2H3,(H,32,33)(H,29,30,31)
InChIKeyLYLSKKLCNYYJID-UHFFFAOYSA-N
MW478.52 g/mol
LogP6.03
Rot. Bonds4

About 4-[[7-(2,6-difluoro-5-methylcyclohexa-1,3-dien-1-yl)-4-methyl-3-thia-8,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-13-yl]amino]benzoic acid

4-[[7-(2,6-difluoro-5-methylcyclohexa-1,3-dien-1-yl)-4-methyl-3-thia-8,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-13-yl]amino]benzoic acid (PubChem CID 163761378) has the molecular formula C25H20F2N4O2S and a molecular weight of 478.52 g/mol. Its IUPAC name is 4-[[7-(2,6-difluoro-5-methylcyclohexa-1,3-dien-1-yl)-4-methyl-3-thia-8,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-13-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[7-(2,6-difluoro-5-methylcyclohexa-1,3-dien-1-yl)-4-methyl-3-thia-8,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-13-yl]amino]benzoic acid
PubChem CID163761378
Molecular FormulaC25H20F2N4O2S
Molecular Weight478.52 g/mol
Exact Mass478.13
IUPAC Name4-[[7-(2,6-difluoro-5-methylcyclohexa-1,3-dien-1-yl)-4-methyl-3-thia-8,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-13-yl]amino]benzoic acid
SMILESCc1cc2c(s1)-c1nc(Nc3ccc(C(=O)O)cc3)ncc1CN=C2C1=C(F)C=CC(C)C1F
InChIInChI=1S/C25H20F2N4O2S/c1-12-3-8-18(26)19(20(12)27)22-17-9-13(2)34-23(17)21-15(10-28-22)11-29-25(31-21)30-16-6-4-14(5-7-16)24(32)33/h3-9,11-12,20H,10H2,1-2H3,(H,32,33)(H,29,30,31)
InChIKeyLYLSKKLCNYYJID-UHFFFAOYSA-N
XLogP6.03
TPSA87.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.52
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[7-(2,6-difluoro-5-methylcyclohexa-1,3-dien-1-yl)-4-methyl-3-thia-8,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-13-yl]amino]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[7-(2,6-difluoro-5-methylcyclohexa-1,3-dien-1-yl)-4-methyl-3-thia-8,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-13-yl]amino]benzoic acid?
The IUPAC name of 4-[[7-(2,6-difluoro-5-methylcyclohexa-1,3-dien-1-yl)-4-methyl-3-thia-8,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-13-yl]amino]benzoic acid (CID 163761378) is 4-[[7-(2,6-difluoro-5-methylcyclohexa-1,3-dien-1-yl)-4-methyl-3-thia-8,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-13-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[7-(2,6-difluoro-5-methylcyclohexa-1,3-dien-1-yl)-4-methyl-3-thia-8,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-13-yl]amino]benzoic acid?
The canonical SMILES for 4-[[7-(2,6-difluoro-5-methylcyclohexa-1,3-dien-1-yl)-4-methyl-3-thia-8,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-13-yl]amino]benzoic acid is Cc1cc2c(s1)-c1nc(Nc3ccc(C(=O)O)cc3)ncc1CN=C2C1=C(F)C=CC(C)C1F.
What is the InChIKey of 4-[[7-(2,6-difluoro-5-methylcyclohexa-1,3-dien-1-yl)-4-methyl-3-thia-8,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-13-yl]amino]benzoic acid?
The InChIKey is LYLSKKLCNYYJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N4O2S/c1-12-3-8-18(26)19(20(12)27)22-17-9-13(2)34-23(17)21-15(10-28-22)11-29-25(31-21)30-16-6-4-14(5-7-16)24(32)33/h3-9,11-12,20H,10H2,1-2H3,(H,32,33)(H,29,30,31).
What are the key properties of 4-[[7-(2,6-difluoro-5-methylcyclohexa-1,3-dien-1-yl)-4-methyl-3-thia-8,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-13-yl]amino]benzoic acid?
4-[[7-(2,6-difluoro-5-methylcyclohexa-1,3-dien-1-yl)-4-methyl-3-thia-8,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-13-yl]amino]benzoic acid has a molecular weight of 478.52 g/mol, XLogP of 6.03, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-(2,6-difluoro-5-methylcyclohexa-1,3-dien-1-yl)-4-methyl-3-thia-8,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-13-yl]amino]benzoic acid is sourced from PubChem (CID 163761378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).