2-[3-[[3-(4-fluorophenyl)sulfanyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyrazine-2-carbonyl]amino]pyrazol-1-yl]acetic acid

C18H13FN8O3S2 — CID 25166082

IUPAC2-[3-[[3-(4-fluorophenyl)sulfanyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyrazine-2-carbonyl]amino]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1ccc(NC(=O)c2nc(Sc3ncn[nH]3)cnc2Sc2ccc(F)cc2)n1
InChIInChI=1S/C18H13FN8O3S2/c19-10-1-3-11(4-2-10)31-17-15(24-13(7-20-17)32-18-21-9-22-25-18)16(30)23-12-5-6-27(26-12)8-14(28)29/h1-7,9H,8H2,(H,28,29)(H,21,22,25)(H,23,26,30)
InChIKeyNGXNECUXMMSQSI-UHFFFAOYSA-N
MW472.49 g/mol
LogP2.57
Rot. Bonds8

About 2-[3-[[3-(4-fluorophenyl)sulfanyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyrazine-2-carbonyl]amino]pyrazol-1-yl]acetic acid

2-[3-[[3-(4-fluorophenyl)sulfanyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyrazine-2-carbonyl]amino]pyrazol-1-yl]acetic acid (PubChem CID 25166082) has the molecular formula C18H13FN8O3S2 and a molecular weight of 472.49 g/mol. Its IUPAC name is 2-[3-[[3-(4-fluorophenyl)sulfanyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyrazine-2-carbonyl]amino]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[[3-(4-fluorophenyl)sulfanyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyrazine-2-carbonyl]amino]pyrazol-1-yl]acetic acid
PubChem CID25166082
Molecular FormulaC18H13FN8O3S2
Molecular Weight472.49 g/mol
Exact Mass472.05
IUPAC Name2-[3-[[3-(4-fluorophenyl)sulfanyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyrazine-2-carbonyl]amino]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1ccc(NC(=O)c2nc(Sc3ncn[nH]3)cnc2Sc2ccc(F)cc2)n1
InChIInChI=1S/C18H13FN8O3S2/c19-10-1-3-11(4-2-10)31-17-15(24-13(7-20-17)32-18-21-9-22-25-18)16(30)23-12-5-6-27(26-12)8-14(28)29/h1-7,9H,8H2,(H,28,29)(H,21,22,25)(H,23,26,30)
InChIKeyNGXNECUXMMSQSI-UHFFFAOYSA-N
XLogP2.57
TPSA151.57 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.49
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-[3-[[3-(4-fluorophenyl)sulfanyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyrazine-2-carbonyl]amino]pyrazol-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-(4-fluorophenyl)sulfanyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyrazine-2-carbonyl]amino]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[3-[[3-(4-fluorophenyl)sulfanyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyrazine-2-carbonyl]amino]pyrazol-1-yl]acetic acid (CID 25166082) is 2-[3-[[3-(4-fluorophenyl)sulfanyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyrazine-2-carbonyl]amino]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[[3-(4-fluorophenyl)sulfanyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyrazine-2-carbonyl]amino]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[[3-(4-fluorophenyl)sulfanyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyrazine-2-carbonyl]amino]pyrazol-1-yl]acetic acid is O=C(O)Cn1ccc(NC(=O)c2nc(Sc3ncn[nH]3)cnc2Sc2ccc(F)cc2)n1.
What is the InChIKey of 2-[3-[[3-(4-fluorophenyl)sulfanyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyrazine-2-carbonyl]amino]pyrazol-1-yl]acetic acid?
The InChIKey is NGXNECUXMMSQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN8O3S2/c19-10-1-3-11(4-2-10)31-17-15(24-13(7-20-17)32-18-21-9-22-25-18)16(30)23-12-5-6-27(26-12)8-14(28)29/h1-7,9H,8H2,(H,28,29)(H,21,22,25)(H,23,26,30).
What are the key properties of 2-[3-[[3-(4-fluorophenyl)sulfanyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyrazine-2-carbonyl]amino]pyrazol-1-yl]acetic acid?
2-[3-[[3-(4-fluorophenyl)sulfanyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyrazine-2-carbonyl]amino]pyrazol-1-yl]acetic acid has a molecular weight of 472.49 g/mol, XLogP of 2.57, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-(4-fluorophenyl)sulfanyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyrazine-2-carbonyl]amino]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 25166082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).