2-[3,4-difluoro-6-[2-[2-methyl-2-(4-sulfinamoylpyrazol-1-yl)propoxy]-4-pyridinyl]-2-propan-2-ylphenyl]acetic acid

C23H26F2N4O4S — CID 156641065

About 2-[3,4-difluoro-6-[2-[2-methyl-2-(4-sulfinamoylpyrazol-1-yl)propoxy]-4-pyridinyl]-2-propan-2-ylphenyl]acetic acid

2-[3,4-difluoro-6-[2-[2-methyl-2-(4-sulfinamoylpyrazol-1-yl)propoxy]-4-pyridinyl]-2-propan-2-ylphenyl]acetic acid (PubChem CID 156641065) has the molecular formula C23H26F2N4O4S and a molecular weight of 492.55 g/mol. Its IUPAC name is 2-[3,4-difluoro-6-[2-[2-methyl-2-(4-sulfinamoylpyrazol-1-yl)propoxy]-4-pyridinyl]-2-propan-2-ylphenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[3,4-difluoro-6-[2-[2-methyl-2-(4-sulfinamoylpyrazol-1-yl)propoxy]-4-pyridinyl]-2-propan-2-ylphenyl]acetic acid
• PubChem CID: 156641065
• Molecular Formula: C23H26F2N4O4S
• Molecular Weight: 492.55 g/mol
• Exact Mass: 492.16
• IUPAC Name: 2-[3,4-difluoro-6-[2-[2-methyl-2-(4-sulfinamoylpyrazol-1-yl)propoxy]-4-pyridinyl]-2-propan-2-ylphenyl]acetic acid
• SMILES: CC(C)c1c(F)c(F)cc(-c2ccnc(OCC(C)(C)n3cc(S(N)=O)cn3)c2)c1CC(=O)O
• InChI: InChI=1S/C23H26F2N4O4S/c1-13(2)21-17(9-20(30)31)16(8-18(24)22(21)25)14-5-6-27-19(7-14)33-12-23(3,4)29-11-15(10-28-29)34(26)32/h5-8,10-11,13H,9,12,26H2,1-4H3,(H,30,31)
• InChIKey: NOOIKCIOMZZBRF-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 120.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.55
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3,4-difluoro-6-[2-[2-methyl-2-(4-sulfinamoylpyrazol-1-yl)propoxy]-4-pyridinyl]-2-propan-2-ylphenyl]acetic acid?

The IUPAC name of 2-[3,4-difluoro-6-[2-[2-methyl-2-(4-sulfinamoylpyrazol-1-yl)propoxy]-4-pyridinyl]-2-propan-2-ylphenyl]acetic acid (CID 156641065) is 2-[3,4-difluoro-6-[2-[2-methyl-2-(4-sulfinamoylpyrazol-1-yl)propoxy]-4-pyridinyl]-2-propan-2-ylphenyl]acetic acid.

What is the SMILES notation for 2-[3,4-difluoro-6-[2-[2-methyl-2-(4-sulfinamoylpyrazol-1-yl)propoxy]-4-pyridinyl]-2-propan-2-ylphenyl]acetic acid?

The canonical SMILES for 2-[3,4-difluoro-6-[2-[2-methyl-2-(4-sulfinamoylpyrazol-1-yl)propoxy]-4-pyridinyl]-2-propan-2-ylphenyl]acetic acid is CC(C)c1c(F)c(F)cc(-c2ccnc(OCC(C)(C)n3cc(S(N)=O)cn3)c2)c1CC(=O)O.

What is the InChIKey of 2-[3,4-difluoro-6-[2-[2-methyl-2-(4-sulfinamoylpyrazol-1-yl)propoxy]-4-pyridinyl]-2-propan-2-ylphenyl]acetic acid?

The InChIKey is NOOIKCIOMZZBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N4O4S/c1-13(2)21-17(9-20(30)31)16(8-18(24)22(21)25)14-5-6-27-19(7-14)33-12-23(3,4)29-11-15(10-28-29)34(26)32/h5-8,10-11,13H,9,12,26H2,1-4H3,(H,30,31).

What are the key properties of 2-[3,4-difluoro-6-[2-[2-methyl-2-(4-sulfinamoylpyrazol-1-yl)propoxy]-4-pyridinyl]-2-propan-2-ylphenyl]acetic acid?

2-[3,4-difluoro-6-[2-[2-methyl-2-(4-sulfinamoylpyrazol-1-yl)propoxy]-4-pyridinyl]-2-propan-2-ylphenyl]acetic acid has a molecular weight of 492.55 g/mol, XLogP of 3.77, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,4-difluoro-6-[2-[2-methyl-2-(4-sulfinamoylpyrazol-1-yl)propoxy]-4-pyridinyl]-2-propan-2-ylphenyl]acetic acid is sourced from PubChem (CID 156641065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).