5-[[5-[6-(3-aminocyclobutyl)oxy-3-fluoro-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile

C19H18FN7O2 — CID 167335230

About 5-[[5-[6-(3-aminocyclobutyl)oxy-3-fluoro-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile

5-[[5-[6-(3-aminocyclobutyl)oxy-3-fluoro-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile (PubChem CID 167335230) has the molecular formula C19H18FN7O2 and a molecular weight of 395.40 g/mol. Its IUPAC name is 5-[[5-[6-(3-aminocyclobutyl)oxy-3-fluoro-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[[5-[6-(3-aminocyclobutyl)oxy-3-fluoro-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
• PubChem CID: 167335230
• Molecular Formula: C19H18FN7O2
• Molecular Weight: 395.40 g/mol
• Exact Mass: 395.15
• IUPAC Name: 5-[[5-[6-(3-aminocyclobutyl)oxy-3-fluoro-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
• SMILES: COc1c(F)ccc(OC2CC(N)C2)c1-c1cc(Nc2cnc(C#N)cn2)n[nH]1
• InChI: InChI=1S/C19H18FN7O2/c1-28-19-13(20)2-3-15(29-12-4-10(22)5-12)18(19)14-6-16(27-26-14)25-17-9-23-11(7-21)8-24-17/h2-3,6,8-10,12H,4-5,22H2,1H3,(H2,24,25,26,27)
• InChIKey: UPGMELKNNRGVMK-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 134.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.40
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[[5-[6-(3-aminocyclobutyl)oxy-3-fluoro-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile?

The IUPAC name of 5-[[5-[6-(3-aminocyclobutyl)oxy-3-fluoro-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile (CID 167335230) is 5-[[5-[6-(3-aminocyclobutyl)oxy-3-fluoro-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile.

What is the SMILES notation for 5-[[5-[6-(3-aminocyclobutyl)oxy-3-fluoro-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile?

The canonical SMILES for 5-[[5-[6-(3-aminocyclobutyl)oxy-3-fluoro-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile is COc1c(F)ccc(OC2CC(N)C2)c1-c1cc(Nc2cnc(C#N)cn2)n[nH]1.

What is the InChIKey of 5-[[5-[6-(3-aminocyclobutyl)oxy-3-fluoro-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile?

The InChIKey is UPGMELKNNRGVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN7O2/c1-28-19-13(20)2-3-15(29-12-4-10(22)5-12)18(19)14-6-16(27-26-14)25-17-9-23-11(7-21)8-24-17/h2-3,6,8-10,12H,4-5,22H2,1H3,(H2,24,25,26,27).

What are the key properties of 5-[[5-[6-(3-aminocyclobutyl)oxy-3-fluoro-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile?

5-[[5-[6-(3-aminocyclobutyl)oxy-3-fluoro-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile has a molecular weight of 395.40 g/mol, XLogP of 2.50, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-[6-(3-aminocyclobutyl)oxy-3-fluoro-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile is sourced from PubChem (CID 167335230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).