2-[4-fluoro-2-[2-[2-(4-fluoro-3-methyl-5-sulfanylidene-1H-pyrazol-2-yl)-2-methylpropoxy]-4-pyridinyl]-6-propan-2-ylphenyl]acetic acid;formic acid

C25H29F2N3O5S — CID 156641075

About 2-[4-fluoro-2-[2-[2-(4-fluoro-3-methyl-5-sulfanylidene-1H-pyrazol-2-yl)-2-methylpropoxy]-4-pyridinyl]-6-propan-2-ylphenyl]acetic acid;formic acid

2-[4-fluoro-2-[2-[2-(4-fluoro-3-methyl-5-sulfanylidene-1H-pyrazol-2-yl)-2-methylpropoxy]-4-pyridinyl]-6-propan-2-ylphenyl]acetic acid;formic acid (PubChem CID 156641075) has the molecular formula C25H29F2N3O5S and a molecular weight of 521.59 g/mol. Its IUPAC name is 2-[4-fluoro-2-[2-[2-(4-fluoro-3-methyl-5-sulfanylidene-1H-pyrazol-2-yl)-2-methylpropoxy]-4-pyridinyl]-6-propan-2-ylphenyl]acetic acid;formic acid.

Molecular Properties

• Compound Name: 2-[4-fluoro-2-[2-[2-(4-fluoro-3-methyl-5-sulfanylidene-1H-pyrazol-2-yl)-2-methylpropoxy]-4-pyridinyl]-6-propan-2-ylphenyl]acetic acid;formic acid
• PubChem CID: 156641075
• Molecular Formula: C25H29F2N3O5S
• Molecular Weight: 521.59 g/mol
• Exact Mass: 521.18
• IUPAC Name: 2-[4-fluoro-2-[2-[2-(4-fluoro-3-methyl-5-sulfanylidene-1H-pyrazol-2-yl)-2-methylpropoxy]-4-pyridinyl]-6-propan-2-ylphenyl]acetic acid;formic acid
• SMILES: Cc1c(F)c(=S)[nH]n1C(C)(C)COc1cc(-c2cc(F)cc(C(C)C)c2CC(=O)O)ccn1.O=CO
• InChI: InChI=1S/C24H27F2N3O3S.CH2O2/c1-13(2)17-9-16(25)10-18(19(17)11-21(30)31)15-6-7-27-20(8-15)32-12-24(4,5)29-14(3)22(26)23(33)28-29;2-1-3/h6-10,13H,11-12H2,1-5H3,(H,28,33)(H,30,31);1H,(H,2,3)
• InChIKey: NBRQYXCQRIGHBC-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 117.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.59
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-2-[2-[2-(4-fluoro-3-methyl-5-sulfanylidene-1H-pyrazol-2-yl)-2-methylpropoxy]-4-pyridinyl]-6-propan-2-ylphenyl]acetic acid;formic acid?

The IUPAC name of 2-[4-fluoro-2-[2-[2-(4-fluoro-3-methyl-5-sulfanylidene-1H-pyrazol-2-yl)-2-methylpropoxy]-4-pyridinyl]-6-propan-2-ylphenyl]acetic acid;formic acid (CID 156641075) is 2-[4-fluoro-2-[2-[2-(4-fluoro-3-methyl-5-sulfanylidene-1H-pyrazol-2-yl)-2-methylpropoxy]-4-pyridinyl]-6-propan-2-ylphenyl]acetic acid;formic acid.

What is the SMILES notation for 2-[4-fluoro-2-[2-[2-(4-fluoro-3-methyl-5-sulfanylidene-1H-pyrazol-2-yl)-2-methylpropoxy]-4-pyridinyl]-6-propan-2-ylphenyl]acetic acid;formic acid?

The canonical SMILES for 2-[4-fluoro-2-[2-[2-(4-fluoro-3-methyl-5-sulfanylidene-1H-pyrazol-2-yl)-2-methylpropoxy]-4-pyridinyl]-6-propan-2-ylphenyl]acetic acid;formic acid is Cc1c(F)c(=S)[nH]n1C(C)(C)COc1cc(-c2cc(F)cc(C(C)C)c2CC(=O)O)ccn1.O=CO.

What is the InChIKey of 2-[4-fluoro-2-[2-[2-(4-fluoro-3-methyl-5-sulfanylidene-1H-pyrazol-2-yl)-2-methylpropoxy]-4-pyridinyl]-6-propan-2-ylphenyl]acetic acid;formic acid?

The InChIKey is NBRQYXCQRIGHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N3O3S.CH2O2/c1-13(2)17-9-16(25)10-18(19(17)11-21(30)31)15-6-7-27-20(8-15)32-12-24(4,5)29-14(3)22(26)23(33)28-29;2-1-3/h6-10,13H,11-12H2,1-5H3,(H,28,33)(H,30,31);1H,(H,2,3).

What are the key properties of 2-[4-fluoro-2-[2-[2-(4-fluoro-3-methyl-5-sulfanylidene-1H-pyrazol-2-yl)-2-methylpropoxy]-4-pyridinyl]-6-propan-2-ylphenyl]acetic acid;formic acid?

2-[4-fluoro-2-[2-[2-(4-fluoro-3-methyl-5-sulfanylidene-1H-pyrazol-2-yl)-2-methylpropoxy]-4-pyridinyl]-6-propan-2-ylphenyl]acetic acid;formic acid has a molecular weight of 521.59 g/mol, XLogP of 5.46, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-fluoro-2-[2-[2-(4-fluoro-3-methyl-5-sulfanylidene-1H-pyrazol-2-yl)-2-methylpropoxy]-4-pyridinyl]-6-propan-2-ylphenyl]acetic acid;formic acid is sourced from PubChem (CID 156641075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).