6-[4-[5-(4-chloro-3-fluoroanilino)-6-(methoxymethyl)pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid

C27H30ClFN6O4 — CID 177322624

About 6-[4-[5-(4-chloro-3-fluoroanilino)-6-(methoxymethyl)pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid

6-[4-[5-(4-chloro-3-fluoroanilino)-6-(methoxymethyl)pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid (PubChem CID 177322624) has the molecular formula C27H30ClFN6O4 and a molecular weight of 557.03 g/mol. Its IUPAC name is 6-[4-[5-(4-chloro-3-fluoroanilino)-6-(methoxymethyl)pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[4-[5-(4-chloro-3-fluoroanilino)-6-(methoxymethyl)pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid
• PubChem CID: 177322624
• Molecular Formula: C27H30ClFN6O4
• Molecular Weight: 557.03 g/mol
• Exact Mass: 556.20
• IUPAC Name: 6-[4-[5-(4-chloro-3-fluoroanilino)-6-(methoxymethyl)pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid
• SMILES: COCc1nc(C(=O)N2CCN(c3cc(C)c(C(=O)O)c(C)n3)CC2(C)C)cnc1Nc1ccc(Cl)c(F)c1
• InChI: InChI=1S/C27H30ClFN6O4/c1-15-10-22(31-16(2)23(15)26(37)38)34-8-9-35(27(3,4)14-34)25(36)20-12-30-24(21(33-20)13-39-5)32-17-6-7-18(28)19(29)11-17/h6-7,10-12H,8-9,13-14H2,1-5H3,(H,30,32)(H,37,38)
• InChIKey: AOARGEWEVIEWSY-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 120.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.03
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[4-[5-(4-chloro-3-fluoroanilino)-6-(methoxymethyl)pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid?

The IUPAC name of 6-[4-[5-(4-chloro-3-fluoroanilino)-6-(methoxymethyl)pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid (CID 177322624) is 6-[4-[5-(4-chloro-3-fluoroanilino)-6-(methoxymethyl)pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid.

What is the SMILES notation for 6-[4-[5-(4-chloro-3-fluoroanilino)-6-(methoxymethyl)pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid?

The canonical SMILES for 6-[4-[5-(4-chloro-3-fluoroanilino)-6-(methoxymethyl)pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid is COCc1nc(C(=O)N2CCN(c3cc(C)c(C(=O)O)c(C)n3)CC2(C)C)cnc1Nc1ccc(Cl)c(F)c1.

What is the InChIKey of 6-[4-[5-(4-chloro-3-fluoroanilino)-6-(methoxymethyl)pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid?

The InChIKey is AOARGEWEVIEWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClFN6O4/c1-15-10-22(31-16(2)23(15)26(37)38)34-8-9-35(27(3,4)14-34)25(36)20-12-30-24(21(33-20)13-39-5)32-17-6-7-18(28)19(29)11-17/h6-7,10-12H,8-9,13-14H2,1-5H3,(H,30,32)(H,37,38).

What are the key properties of 6-[4-[5-(4-chloro-3-fluoroanilino)-6-(methoxymethyl)pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid?

6-[4-[5-(4-chloro-3-fluoroanilino)-6-(methoxymethyl)pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid has a molecular weight of 557.03 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[5-(4-chloro-3-fluoroanilino)-6-(methoxymethyl)pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid is sourced from PubChem (CID 177322624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).