(3R)-2-[2-(6,7-difluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-5-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]-3-hydroxypentanoic acid

C24H22F3N5O4 — CID 68958123

About (3R)-2-[2-(6,7-difluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-5-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]-3-hydroxypentanoic acid

(3R)-2-[2-(6,7-difluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-5-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]-3-hydroxypentanoic acid (PubChem CID 68958123) has the molecular formula C24H22F3N5O4 and a molecular weight of 501.47 g/mol. Its IUPAC name is (3R)-2-[2-(6,7-difluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-5-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]-3-hydroxypentanoic acid.

Molecular Properties

• Compound Name: (3R)-2-[2-(6,7-difluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-5-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]-3-hydroxypentanoic acid
• PubChem CID: 68958123
• Molecular Formula: C24H22F3N5O4
• Molecular Weight: 501.47 g/mol
• Exact Mass: 501.16
• IUPAC Name: (3R)-2-[2-(6,7-difluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-5-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]-3-hydroxypentanoic acid
• SMILES: Cn1cc(-c2ccc(CC[C@@H](O)C(CCn3nnc4cc(F)c(F)cc4c3=O)C(=O)O)c(F)c2)cn1
• InChI: InChI=1S/C24H22F3N5O4/c1-31-12-15(11-28-31)14-3-2-13(18(25)8-14)4-5-22(33)16(24(35)36)6-7-32-23(34)17-9-19(26)20(27)10-21(17)29-30-32/h2-3,8-12,16,22,33H,4-7H2,1H3,(H,35,36)/t16?,22-/m1/s1
• InChIKey: BXTYVRSAKQMBNL-VXNXSFHZSA-N
• XLogP: 2.69
• TPSA: 123.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.47
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R)-2-[2-(6,7-difluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-5-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]-3-hydroxypentanoic acid?

The IUPAC name of (3R)-2-[2-(6,7-difluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-5-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]-3-hydroxypentanoic acid (CID 68958123) is (3R)-2-[2-(6,7-difluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-5-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]-3-hydroxypentanoic acid.

What is the SMILES notation for (3R)-2-[2-(6,7-difluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-5-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]-3-hydroxypentanoic acid?

The canonical SMILES for (3R)-2-[2-(6,7-difluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-5-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]-3-hydroxypentanoic acid is Cn1cc(-c2ccc(CC[C@@H](O)C(CCn3nnc4cc(F)c(F)cc4c3=O)C(=O)O)c(F)c2)cn1.

What is the InChIKey of (3R)-2-[2-(6,7-difluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-5-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]-3-hydroxypentanoic acid?

The InChIKey is BXTYVRSAKQMBNL-VXNXSFHZSA-N. The full InChI is InChI=1S/C24H22F3N5O4/c1-31-12-15(11-28-31)14-3-2-13(18(25)8-14)4-5-22(33)16(24(35)36)6-7-32-23(34)17-9-19(26)20(27)10-21(17)29-30-32/h2-3,8-12,16,22,33H,4-7H2,1H3,(H,35,36)/t16?,22-/m1/s1.

What are the key properties of (3R)-2-[2-(6,7-difluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-5-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]-3-hydroxypentanoic acid?

(3R)-2-[2-(6,7-difluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-5-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]-3-hydroxypentanoic acid has a molecular weight of 501.47 g/mol, XLogP of 2.69, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-2-[2-(6,7-difluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-5-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]-3-hydroxypentanoic acid is sourced from PubChem (CID 68958123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).