4-[8-[2-[6-(3-amino-4-fluoropyrrolidin-1-yl)-3-pyridinyl]ethyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-3-fluoropyrazolo[1,5-a]pyridine-7-carbonitrile

C27H33F2N9 — CID 155206143

About 4-[8-[2-[6-(3-amino-4-fluoropyrrolidin-1-yl)-3-pyridinyl]ethyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-3-fluoropyrazolo[1,5-a]pyridine-7-carbonitrile

4-[8-[2-[6-(3-amino-4-fluoropyrrolidin-1-yl)-3-pyridinyl]ethyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-3-fluoropyrazolo[1,5-a]pyridine-7-carbonitrile (PubChem CID 155206143) has the molecular formula C27H33F2N9 and a molecular weight of 521.62 g/mol. Its IUPAC name is 4-[8-[2-[6-(3-amino-4-fluoropyrrolidin-1-yl)-3-pyridinyl]ethyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-3-fluoropyrazolo[1,5-a]pyridine-7-carbonitrile.

Molecular Properties

• Compound Name: 4-[8-[2-[6-(3-amino-4-fluoropyrrolidin-1-yl)-3-pyridinyl]ethyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-3-fluoropyrazolo[1,5-a]pyridine-7-carbonitrile
• PubChem CID: 155206143
• Molecular Formula: C27H33F2N9
• Molecular Weight: 521.62 g/mol
• Exact Mass: 521.28
• IUPAC Name: 4-[8-[2-[6-(3-amino-4-fluoropyrrolidin-1-yl)-3-pyridinyl]ethyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-3-fluoropyrazolo[1,5-a]pyridine-7-carbonitrile
• SMILES: CC1CN(c2ccc(C#N)n3ncc(F)c23)CC2CN(CCc3ccc(N4CC(N)C(F)C4)nc3)CCN12
• InChI: InChI=1S/C27H33F2N9/c1-18-13-35(25-4-3-20(10-30)38-27(25)22(28)12-33-38)15-21-14-34(8-9-37(18)21)7-6-19-2-5-26(32-11-19)36-16-23(29)24(31)17-36/h2-5,11-12,18,21,23-24H,6-9,13-17,31H2,1H3
• InChIKey: MLJAXMZBFJYKLA-UHFFFAOYSA-N
• XLogP: 1.66
• TPSA: 92.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.62
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[8-[2-[6-(3-amino-4-fluoropyrrolidin-1-yl)-3-pyridinyl]ethyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-3-fluoropyrazolo[1,5-a]pyridine-7-carbonitrile?

The IUPAC name of 4-[8-[2-[6-(3-amino-4-fluoropyrrolidin-1-yl)-3-pyridinyl]ethyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-3-fluoropyrazolo[1,5-a]pyridine-7-carbonitrile (CID 155206143) is 4-[8-[2-[6-(3-amino-4-fluoropyrrolidin-1-yl)-3-pyridinyl]ethyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-3-fluoropyrazolo[1,5-a]pyridine-7-carbonitrile.

What is the SMILES notation for 4-[8-[2-[6-(3-amino-4-fluoropyrrolidin-1-yl)-3-pyridinyl]ethyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-3-fluoropyrazolo[1,5-a]pyridine-7-carbonitrile?

The canonical SMILES for 4-[8-[2-[6-(3-amino-4-fluoropyrrolidin-1-yl)-3-pyridinyl]ethyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-3-fluoropyrazolo[1,5-a]pyridine-7-carbonitrile is CC1CN(c2ccc(C#N)n3ncc(F)c23)CC2CN(CCc3ccc(N4CC(N)C(F)C4)nc3)CCN12.

What is the InChIKey of 4-[8-[2-[6-(3-amino-4-fluoropyrrolidin-1-yl)-3-pyridinyl]ethyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-3-fluoropyrazolo[1,5-a]pyridine-7-carbonitrile?

The InChIKey is MLJAXMZBFJYKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F2N9/c1-18-13-35(25-4-3-20(10-30)38-27(25)22(28)12-33-38)15-21-14-34(8-9-37(18)21)7-6-19-2-5-26(32-11-19)36-16-23(29)24(31)17-36/h2-5,11-12,18,21,23-24H,6-9,13-17,31H2,1H3.

What are the key properties of 4-[8-[2-[6-(3-amino-4-fluoropyrrolidin-1-yl)-3-pyridinyl]ethyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-3-fluoropyrazolo[1,5-a]pyridine-7-carbonitrile?

4-[8-[2-[6-(3-amino-4-fluoropyrrolidin-1-yl)-3-pyridinyl]ethyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-3-fluoropyrazolo[1,5-a]pyridine-7-carbonitrile has a molecular weight of 521.62 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-[2-[6-(3-amino-4-fluoropyrrolidin-1-yl)-3-pyridinyl]ethyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-3-fluoropyrazolo[1,5-a]pyridine-7-carbonitrile is sourced from PubChem (CID 155206143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).