5-fluoro-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4-(fluoromethyl)-4-methylpentanoic acid

C19H18F4N4O2 — CID 159891063

About 5-fluoro-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4-(fluoromethyl)-4-methylpentanoic acid

5-fluoro-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4-(fluoromethyl)-4-methylpentanoic acid (PubChem CID 159891063) has the molecular formula C19H18F4N4O2 and a molecular weight of 410.37 g/mol. Its IUPAC name is 5-fluoro-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4-(fluoromethyl)-4-methylpentanoic acid.

Molecular Properties

• Compound Name: 5-fluoro-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4-(fluoromethyl)-4-methylpentanoic acid
• PubChem CID: 159891063
• Molecular Formula: C19H18F4N4O2
• Molecular Weight: 410.37 g/mol
• Exact Mass: 410.14
• IUPAC Name: 5-fluoro-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4-(fluoromethyl)-4-methylpentanoic acid
• SMILES: CC(CF)(CF)C(CC(=O)O)Cc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
• InChI: InChI=1S/C19H18F4N4O2/c1-19(8-20,9-21)10(3-16(28)29)2-15-14(23)7-26-18(27-15)13-6-25-17-12(13)4-11(22)5-24-17/h4-7,10H,2-3,8-9H2,1H3,(H,24,25)(H,28,29)
• InChIKey: BOMZMMLGHYHXBS-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 91.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.37
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4-(fluoromethyl)-4-methylpentanoic acid?

The IUPAC name of 5-fluoro-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4-(fluoromethyl)-4-methylpentanoic acid (CID 159891063) is 5-fluoro-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4-(fluoromethyl)-4-methylpentanoic acid.

What is the SMILES notation for 5-fluoro-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4-(fluoromethyl)-4-methylpentanoic acid?

The canonical SMILES for 5-fluoro-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4-(fluoromethyl)-4-methylpentanoic acid is CC(CF)(CF)C(CC(=O)O)Cc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F.

What is the InChIKey of 5-fluoro-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4-(fluoromethyl)-4-methylpentanoic acid?

The InChIKey is BOMZMMLGHYHXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F4N4O2/c1-19(8-20,9-21)10(3-16(28)29)2-15-14(23)7-26-18(27-15)13-6-25-17-12(13)4-11(22)5-24-17/h4-7,10H,2-3,8-9H2,1H3,(H,24,25)(H,28,29).

What are the key properties of 5-fluoro-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4-(fluoromethyl)-4-methylpentanoic acid?

5-fluoro-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4-(fluoromethyl)-4-methylpentanoic acid has a molecular weight of 410.37 g/mol, XLogP of 3.88, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4-(fluoromethyl)-4-methylpentanoic acid is sourced from PubChem (CID 159891063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).