6-[(6R)-3-[2-[[1-(2,6-difluoro-3-methoxyphenyl)cyclobutyl]amino]acetyl]-6-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile

C26H29F2N5O2 — CID 156723980

About 6-[(6R)-3-[2-[[1-(2,6-difluoro-3-methoxyphenyl)cyclobutyl]amino]acetyl]-6-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile

6-[(6R)-3-[2-[[1-(2,6-difluoro-3-methoxyphenyl)cyclobutyl]amino]acetyl]-6-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile (PubChem CID 156723980) has the molecular formula C26H29F2N5O2 and a molecular weight of 481.55 g/mol. Its IUPAC name is 6-[(6R)-3-[2-[[1-(2,6-difluoro-3-methoxyphenyl)cyclobutyl]amino]acetyl]-6-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[(6R)-3-[2-[[1-(2,6-difluoro-3-methoxyphenyl)cyclobutyl]amino]acetyl]-6-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile
• PubChem CID: 156723980
• Molecular Formula: C26H29F2N5O2
• Molecular Weight: 481.55 g/mol
• Exact Mass: 481.23
• IUPAC Name: 6-[(6R)-3-[2-[[1-(2,6-difluoro-3-methoxyphenyl)cyclobutyl]amino]acetyl]-6-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile
• SMILES: COc1ccc(F)c(C2(NCC(=O)N3CC4C[C@@H](C)C(C3)N4c3ccc(C#N)cn3)CCC2)c1F
• InChI: InChI=1S/C26H29F2N5O2/c1-16-10-18-14-32(15-20(16)33(18)22-7-4-17(11-29)12-30-22)23(34)13-31-26(8-3-9-26)24-19(27)5-6-21(35-2)25(24)28/h4-7,12,16,18,20,31H,3,8-10,13-15H2,1-2H3/t16-,18?,20?/m1/s1
• InChIKey: CUSAKNVNXMVSSX-PPDQVPDSSA-N
• XLogP: 3.33
• TPSA: 81.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.55
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[(6R)-3-[2-[[1-(2,6-difluoro-3-methoxyphenyl)cyclobutyl]amino]acetyl]-6-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile?

The IUPAC name of 6-[(6R)-3-[2-[[1-(2,6-difluoro-3-methoxyphenyl)cyclobutyl]amino]acetyl]-6-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile (CID 156723980) is 6-[(6R)-3-[2-[[1-(2,6-difluoro-3-methoxyphenyl)cyclobutyl]amino]acetyl]-6-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[(6R)-3-[2-[[1-(2,6-difluoro-3-methoxyphenyl)cyclobutyl]amino]acetyl]-6-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile?

The canonical SMILES for 6-[(6R)-3-[2-[[1-(2,6-difluoro-3-methoxyphenyl)cyclobutyl]amino]acetyl]-6-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile is COc1ccc(F)c(C2(NCC(=O)N3CC4C[C@@H](C)C(C3)N4c3ccc(C#N)cn3)CCC2)c1F.

What is the InChIKey of 6-[(6R)-3-[2-[[1-(2,6-difluoro-3-methoxyphenyl)cyclobutyl]amino]acetyl]-6-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile?

The InChIKey is CUSAKNVNXMVSSX-PPDQVPDSSA-N. The full InChI is InChI=1S/C26H29F2N5O2/c1-16-10-18-14-32(15-20(16)33(18)22-7-4-17(11-29)12-30-22)23(34)13-31-26(8-3-9-26)24-19(27)5-6-21(35-2)25(24)28/h4-7,12,16,18,20,31H,3,8-10,13-15H2,1-2H3/t16-,18?,20?/m1/s1.

What are the key properties of 6-[(6R)-3-[2-[[1-(2,6-difluoro-3-methoxyphenyl)cyclobutyl]amino]acetyl]-6-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile?

6-[(6R)-3-[2-[[1-(2,6-difluoro-3-methoxyphenyl)cyclobutyl]amino]acetyl]-6-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile has a molecular weight of 481.55 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(6R)-3-[2-[[1-(2,6-difluoro-3-methoxyphenyl)cyclobutyl]amino]acetyl]-6-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 156723980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).