6-bromo-4-[6-[(1S,4R,5S)-4-cyano-2-[(6-methoxy-3-pyridinyl)methyl]-4-methyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile

C27H23BrN8O — CID 171617923

About 6-bromo-4-[6-[(1S,4R,5S)-4-cyano-2-[(6-methoxy-3-pyridinyl)methyl]-4-methyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile

6-bromo-4-[6-[(1S,4R,5S)-4-cyano-2-[(6-methoxy-3-pyridinyl)methyl]-4-methyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 171617923) has the molecular formula C27H23BrN8O and a molecular weight of 555.44 g/mol. Its IUPAC name is 6-bromo-4-[6-[(1S,4R,5S)-4-cyano-2-[(6-methoxy-3-pyridinyl)methyl]-4-methyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-bromo-4-[6-[(1S,4R,5S)-4-cyano-2-[(6-methoxy-3-pyridinyl)methyl]-4-methyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
• PubChem CID: 171617923
• Molecular Formula: C27H23BrN8O
• Molecular Weight: 555.44 g/mol
• Exact Mass: 554.12
• IUPAC Name: 6-bromo-4-[6-[(1S,4R,5S)-4-cyano-2-[(6-methoxy-3-pyridinyl)methyl]-4-methyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
• SMILES: COc1ccc(CN2C[C@@](C)(C#N)[C@H]3[C@@H]2CN3c2ccc(-c3cc(Br)cn4ncc(C#N)c34)cn2)cn1
• InChI: InChI=1S/C27H23BrN8O/c1-27(15-30)16-34(12-17-3-6-24(37-2)32-9-17)22-14-35(26(22)27)23-5-4-18(10-31-23)21-7-20(28)13-36-25(21)19(8-29)11-33-36/h3-7,9-11,13,22,26H,12,14,16H2,1-2H3/t22-,26+,27+/m0/s1
• InChIKey: UWHGRYOWUOMDFP-ZDJNHPEVSA-N
• XLogP: 4.04
• TPSA: 106.37 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.44
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-[6-[(1S,4R,5S)-4-cyano-2-[(6-methoxy-3-pyridinyl)methyl]-4-methyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?

The IUPAC name of 6-bromo-4-[6-[(1S,4R,5S)-4-cyano-2-[(6-methoxy-3-pyridinyl)methyl]-4-methyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile (CID 171617923) is 6-bromo-4-[6-[(1S,4R,5S)-4-cyano-2-[(6-methoxy-3-pyridinyl)methyl]-4-methyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile.

What is the SMILES notation for 6-bromo-4-[6-[(1S,4R,5S)-4-cyano-2-[(6-methoxy-3-pyridinyl)methyl]-4-methyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?

The canonical SMILES for 6-bromo-4-[6-[(1S,4R,5S)-4-cyano-2-[(6-methoxy-3-pyridinyl)methyl]-4-methyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile is COc1ccc(CN2C[C@@](C)(C#N)[C@H]3[C@@H]2CN3c2ccc(-c3cc(Br)cn4ncc(C#N)c34)cn2)cn1.

What is the InChIKey of 6-bromo-4-[6-[(1S,4R,5S)-4-cyano-2-[(6-methoxy-3-pyridinyl)methyl]-4-methyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?

The InChIKey is UWHGRYOWUOMDFP-ZDJNHPEVSA-N. The full InChI is InChI=1S/C27H23BrN8O/c1-27(15-30)16-34(12-17-3-6-24(37-2)32-9-17)22-14-35(26(22)27)23-5-4-18(10-31-23)21-7-20(28)13-36-25(21)19(8-29)11-33-36/h3-7,9-11,13,22,26H,12,14,16H2,1-2H3/t22-,26+,27+/m0/s1.

What are the key properties of 6-bromo-4-[6-[(1S,4R,5S)-4-cyano-2-[(6-methoxy-3-pyridinyl)methyl]-4-methyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?

6-bromo-4-[6-[(1S,4R,5S)-4-cyano-2-[(6-methoxy-3-pyridinyl)methyl]-4-methyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 555.44 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-4-[6-[(1S,4R,5S)-4-cyano-2-[(6-methoxy-3-pyridinyl)methyl]-4-methyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 171617923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).