5-[[5-[2-methoxy-4-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]oxymethyl]phenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile

C23H27N7O2 — CID 118294914

About 5-[[5-[2-methoxy-4-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]oxymethyl]phenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile

5-[[5-[2-methoxy-4-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]oxymethyl]phenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile (PubChem CID 118294914) has the molecular formula C23H27N7O2 and a molecular weight of 433.52 g/mol. Its IUPAC name is 5-[[5-[2-methoxy-4-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]oxymethyl]phenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[[5-[2-methoxy-4-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]oxymethyl]phenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
• PubChem CID: 118294914
• Molecular Formula: C23H27N7O2
• Molecular Weight: 433.52 g/mol
• Exact Mass: 433.22
• IUPAC Name: 5-[[5-[2-methoxy-4-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]oxymethyl]phenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
• SMILES: COc1cc(CO[C@H]2CCN(C(C)C)C2)ccc1-c1cc(Nc2cnc(C#N)cn2)n[nH]1
• InChI: InChI=1S/C23H27N7O2/c1-15(2)30-7-6-18(13-30)32-14-16-4-5-19(21(8-16)31-3)20-9-22(29-28-20)27-23-12-25-17(10-24)11-26-23/h4-5,8-9,11-12,15,18H,6-7,13-14H2,1-3H3,(H2,26,27,28,29)/t18-/m0/s1
• InChIKey: XJEOJKKCSGTABT-SFHVURJKSA-N
• XLogP: 3.49
• TPSA: 111.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.52
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[[5-[2-methoxy-4-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]oxymethyl]phenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile?

The IUPAC name of 5-[[5-[2-methoxy-4-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]oxymethyl]phenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile (CID 118294914) is 5-[[5-[2-methoxy-4-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]oxymethyl]phenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile.

What is the SMILES notation for 5-[[5-[2-methoxy-4-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]oxymethyl]phenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile?

The canonical SMILES for 5-[[5-[2-methoxy-4-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]oxymethyl]phenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile is COc1cc(CO[C@H]2CCN(C(C)C)C2)ccc1-c1cc(Nc2cnc(C#N)cn2)n[nH]1.

What is the InChIKey of 5-[[5-[2-methoxy-4-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]oxymethyl]phenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile?

The InChIKey is XJEOJKKCSGTABT-SFHVURJKSA-N. The full InChI is InChI=1S/C23H27N7O2/c1-15(2)30-7-6-18(13-30)32-14-16-4-5-19(21(8-16)31-3)20-9-22(29-28-20)27-23-12-25-17(10-24)11-26-23/h4-5,8-9,11-12,15,18H,6-7,13-14H2,1-3H3,(H2,26,27,28,29)/t18-/m0/s1.

What are the key properties of 5-[[5-[2-methoxy-4-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]oxymethyl]phenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile?

5-[[5-[2-methoxy-4-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]oxymethyl]phenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile has a molecular weight of 433.52 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-[2-methoxy-4-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]oxymethyl]phenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile is sourced from PubChem (CID 118294914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).