4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[1-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxylic acid

C21H20F2N4O4 — CID 171490625

About 4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[1-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxylic acid

4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[1-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxylic acid (PubChem CID 171490625) has the molecular formula C21H20F2N4O4 and a molecular weight of 430.41 g/mol. Its IUPAC name is 4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[1-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[1-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxylic acid
• PubChem CID: 171490625
• Molecular Formula: C21H20F2N4O4
• Molecular Weight: 430.41 g/mol
• Exact Mass: 430.15
• IUPAC Name: 4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[1-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxylic acid
• SMILES: COc1cnc(C(F)F)cc1-c1cc(-c2ccn(C3CCCCO3)n2)ncc1C(=O)O
• InChI: InChI=1S/C21H20F2N4O4/c1-30-18-11-25-17(20(22)23)9-13(18)12-8-16(24-10-14(12)21(28)29)15-5-6-27(26-15)19-4-2-3-7-31-19/h5-6,8-11,19-20H,2-4,7H2,1H3,(H,28,29)
• InChIKey: YWHJGTYBWXQENM-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 99.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.41
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[1-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxylic acid?

The IUPAC name of 4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[1-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxylic acid (CID 171490625) is 4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[1-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxylic acid.

What is the SMILES notation for 4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[1-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxylic acid?

The canonical SMILES for 4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[1-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxylic acid is COc1cnc(C(F)F)cc1-c1cc(-c2ccn(C3CCCCO3)n2)ncc1C(=O)O.

What is the InChIKey of 4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[1-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxylic acid?

The InChIKey is YWHJGTYBWXQENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O4/c1-30-18-11-25-17(20(22)23)9-13(18)12-8-16(24-10-14(12)21(28)29)15-5-6-27(26-15)19-4-2-3-7-31-19/h5-6,8-11,19-20H,2-4,7H2,1H3,(H,28,29).

What are the key properties of 4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[1-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxylic acid?

4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[1-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxylic acid has a molecular weight of 430.41 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[1-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 171490625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).