5-[[5-[4-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile

C24H22FN7O — CID 118294648

About 5-[[5-[4-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile

5-[[5-[4-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile (PubChem CID 118294648) has the molecular formula C24H22FN7O and a molecular weight of 443.49 g/mol. Its IUPAC name is 5-[[5-[4-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[[5-[4-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
• PubChem CID: 118294648
• Molecular Formula: C24H22FN7O
• Molecular Weight: 443.49 g/mol
• Exact Mass: 443.19
• IUPAC Name: 5-[[5-[4-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
• SMILES: COc1cc(CN[C@H](C)c2ccc(F)cc2)ccc1-c1cc(Nc2cnc(C#N)cn2)n[nH]1
• InChI: InChI=1S/C24H22FN7O/c1-15(17-4-6-18(25)7-5-17)27-12-16-3-8-20(22(9-16)33-2)21-10-23(32-31-21)30-24-14-28-19(11-26)13-29-24/h3-10,13-15,27H,12H2,1-2H3,(H2,29,30,31,32)/t15-/m1/s1
• InChIKey: HDQVLDXFFMQWMT-OAHLLOKOSA-N
• XLogP: 4.48
• TPSA: 111.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.49
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[[5-[4-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile?

The IUPAC name of 5-[[5-[4-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile (CID 118294648) is 5-[[5-[4-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile.

What is the SMILES notation for 5-[[5-[4-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile?

The canonical SMILES for 5-[[5-[4-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile is COc1cc(CN[C@H](C)c2ccc(F)cc2)ccc1-c1cc(Nc2cnc(C#N)cn2)n[nH]1.

What is the InChIKey of 5-[[5-[4-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile?

The InChIKey is HDQVLDXFFMQWMT-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H22FN7O/c1-15(17-4-6-18(25)7-5-17)27-12-16-3-8-20(22(9-16)33-2)21-10-23(32-31-21)30-24-14-28-19(11-26)13-29-24/h3-10,13-15,27H,12H2,1-2H3,(H2,29,30,31,32)/t15-/m1/s1.

What are the key properties of 5-[[5-[4-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile?

5-[[5-[4-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile has a molecular weight of 443.49 g/mol, XLogP of 4.48, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-[4-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile is sourced from PubChem (CID 118294648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).