6-[(6R)-3-[4,4-difluoro-4-(4-methoxy-2-pyridinyl)butanoyl]-6-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile

C23H25F2N5O2 — CID 156724288

About 6-[(6R)-3-[4,4-difluoro-4-(4-methoxy-2-pyridinyl)butanoyl]-6-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile

6-[(6R)-3-[4,4-difluoro-4-(4-methoxy-2-pyridinyl)butanoyl]-6-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile (PubChem CID 156724288) has the molecular formula C23H25F2N5O2 and a molecular weight of 441.48 g/mol. Its IUPAC name is 6-[(6R)-3-[4,4-difluoro-4-(4-methoxy-2-pyridinyl)butanoyl]-6-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[(6R)-3-[4,4-difluoro-4-(4-methoxy-2-pyridinyl)butanoyl]-6-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile
• PubChem CID: 156724288
• Molecular Formula: C23H25F2N5O2
• Molecular Weight: 441.48 g/mol
• Exact Mass: 441.20
• IUPAC Name: 6-[(6R)-3-[4,4-difluoro-4-(4-methoxy-2-pyridinyl)butanoyl]-6-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile
• SMILES: COc1ccnc(C(F)(F)CCC(=O)N2CC3C[C@@H](C)C(C2)N3c2ccc(C#N)cn2)c1
• InChI: InChI=1S/C23H25F2N5O2/c1-15-9-17-13-29(14-19(15)30(17)21-4-3-16(11-26)12-28-21)22(31)5-7-23(24,25)20-10-18(32-2)6-8-27-20/h3-4,6,8,10,12,15,17,19H,5,7,9,13-14H2,1-2H3/t15-,17?,19?/m1/s1
• InChIKey: BSYAHTDUSHHDQA-LSJNQWAISA-N
• XLogP: 3.35
• TPSA: 82.35 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.48
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[(6R)-3-[4,4-difluoro-4-(4-methoxy-2-pyridinyl)butanoyl]-6-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile?

The IUPAC name of 6-[(6R)-3-[4,4-difluoro-4-(4-methoxy-2-pyridinyl)butanoyl]-6-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile (CID 156724288) is 6-[(6R)-3-[4,4-difluoro-4-(4-methoxy-2-pyridinyl)butanoyl]-6-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[(6R)-3-[4,4-difluoro-4-(4-methoxy-2-pyridinyl)butanoyl]-6-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile?

The canonical SMILES for 6-[(6R)-3-[4,4-difluoro-4-(4-methoxy-2-pyridinyl)butanoyl]-6-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile is COc1ccnc(C(F)(F)CCC(=O)N2CC3C[C@@H](C)C(C2)N3c2ccc(C#N)cn2)c1.

What is the InChIKey of 6-[(6R)-3-[4,4-difluoro-4-(4-methoxy-2-pyridinyl)butanoyl]-6-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile?

The InChIKey is BSYAHTDUSHHDQA-LSJNQWAISA-N. The full InChI is InChI=1S/C23H25F2N5O2/c1-15-9-17-13-29(14-19(15)30(17)21-4-3-16(11-26)12-28-21)22(31)5-7-23(24,25)20-10-18(32-2)6-8-27-20/h3-4,6,8,10,12,15,17,19H,5,7,9,13-14H2,1-2H3/t15-,17?,19?/m1/s1.

What are the key properties of 6-[(6R)-3-[4,4-difluoro-4-(4-methoxy-2-pyridinyl)butanoyl]-6-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile?

6-[(6R)-3-[4,4-difluoro-4-(4-methoxy-2-pyridinyl)butanoyl]-6-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile has a molecular weight of 441.48 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(6R)-3-[4,4-difluoro-4-(4-methoxy-2-pyridinyl)butanoyl]-6-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 156724288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).