1-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-3-(5-methylsulfonyl-3-pyridinyl)pyrazole-4-carboxamide

C28H26FN7O5S — CID 121263682

About 1-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-3-(5-methylsulfonyl-3-pyridinyl)pyrazole-4-carboxamide

1-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-3-(5-methylsulfonyl-3-pyridinyl)pyrazole-4-carboxamide (PubChem CID 121263682) has the molecular formula C28H26FN7O5S and a molecular weight of 591.63 g/mol. Its IUPAC name is 1-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-3-(5-methylsulfonyl-3-pyridinyl)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-3-(5-methylsulfonyl-3-pyridinyl)pyrazole-4-carboxamide
• PubChem CID: 121263682
• Molecular Formula: C28H26FN7O5S
• Molecular Weight: 591.63 g/mol
• Exact Mass: 591.17
• IUPAC Name: 1-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-3-(5-methylsulfonyl-3-pyridinyl)pyrazole-4-carboxamide
• SMILES: CC(C)(C)c1cc(F)c2c(=O)n(-c3nccc(-n4cc(C(N)=O)c(-c5cncc(S(C)(=O)=O)c5)n4)c3CO)ncc2c1
• InChI: InChI=1S/C28H26FN7O5S/c1-28(2,3)17-7-15-11-33-36(27(39)23(15)21(29)9-17)26-20(14-37)22(5-6-32-26)35-13-19(25(30)38)24(34-35)16-8-18(12-31-10-16)42(4,40)41/h5-13,37H,14H2,1-4H3,(H2,30,38)
• InChIKey: GFYYKWFAGVBDEM-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 175.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.63
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-3-(5-methylsulfonyl-3-pyridinyl)pyrazole-4-carboxamide?

The IUPAC name of 1-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-3-(5-methylsulfonyl-3-pyridinyl)pyrazole-4-carboxamide (CID 121263682) is 1-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-3-(5-methylsulfonyl-3-pyridinyl)pyrazole-4-carboxamide.

What is the SMILES notation for 1-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-3-(5-methylsulfonyl-3-pyridinyl)pyrazole-4-carboxamide?

The canonical SMILES for 1-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-3-(5-methylsulfonyl-3-pyridinyl)pyrazole-4-carboxamide is CC(C)(C)c1cc(F)c2c(=O)n(-c3nccc(-n4cc(C(N)=O)c(-c5cncc(S(C)(=O)=O)c5)n4)c3CO)ncc2c1.

What is the InChIKey of 1-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-3-(5-methylsulfonyl-3-pyridinyl)pyrazole-4-carboxamide?

The InChIKey is GFYYKWFAGVBDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN7O5S/c1-28(2,3)17-7-15-11-33-36(27(39)23(15)21(29)9-17)26-20(14-37)22(5-6-32-26)35-13-19(25(30)38)24(34-35)16-8-18(12-31-10-16)42(4,40)41/h5-13,37H,14H2,1-4H3,(H2,30,38).

What are the key properties of 1-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-3-(5-methylsulfonyl-3-pyridinyl)pyrazole-4-carboxamide?

1-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-3-(5-methylsulfonyl-3-pyridinyl)pyrazole-4-carboxamide has a molecular weight of 591.63 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-3-(5-methylsulfonyl-3-pyridinyl)pyrazole-4-carboxamide is sourced from PubChem (CID 121263682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).