4-(azepan-1-yl)-1-[(2S)-2-[4-[(4-fluorophenyl)methyl]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]butan-1-one

C27H36FN3O — CID 92615219

About 4-(azepan-1-yl)-1-[(2S)-2-[4-[(4-fluorophenyl)methyl]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]butan-1-one

4-(azepan-1-yl)-1-[(2S)-2-[4-[(4-fluorophenyl)methyl]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]butan-1-one (PubChem CID 92615219) has the molecular formula C27H36FN3O and a molecular weight of 437.60 g/mol. Its IUPAC name is 4-(azepan-1-yl)-1-[(2S)-2-[4-[(4-fluorophenyl)methyl]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]butan-1-one.

Molecular Properties

• Compound Name: 4-(azepan-1-yl)-1-[(2S)-2-[4-[(4-fluorophenyl)methyl]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]butan-1-one
• PubChem CID: 92615219
• Molecular Formula: C27H36FN3O
• Molecular Weight: 437.60 g/mol
• Exact Mass: 437.28
• IUPAC Name: 4-(azepan-1-yl)-1-[(2S)-2-[4-[(4-fluorophenyl)methyl]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]butan-1-one
• SMILES: Cc1cc(Cc2ccc(F)cc2)cc([C@@H]2CCCN2C(=O)CCCN2CCCCCC2)n1
• InChI: InChI=1S/C27H36FN3O/c1-21-18-23(19-22-10-12-24(28)13-11-22)20-25(29-21)26-8-6-17-31(26)27(32)9-7-16-30-14-4-2-3-5-15-30/h10-13,18,20,26H,2-9,14-17,19H2,1H3/t26-/m0/s1
• InChIKey: YHAUMLNGQYLIQR-SANMLTNESA-N
• XLogP: 5.44
• TPSA: 36.44 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.60
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-1-[(2S)-2-[4-[(4-fluorophenyl)methyl]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]butan-1-one?

The IUPAC name of 4-(azepan-1-yl)-1-[(2S)-2-[4-[(4-fluorophenyl)methyl]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]butan-1-one (CID 92615219) is 4-(azepan-1-yl)-1-[(2S)-2-[4-[(4-fluorophenyl)methyl]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]butan-1-one.

What is the SMILES notation for 4-(azepan-1-yl)-1-[(2S)-2-[4-[(4-fluorophenyl)methyl]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]butan-1-one?

The canonical SMILES for 4-(azepan-1-yl)-1-[(2S)-2-[4-[(4-fluorophenyl)methyl]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]butan-1-one is Cc1cc(Cc2ccc(F)cc2)cc([C@@H]2CCCN2C(=O)CCCN2CCCCCC2)n1.

What is the InChIKey of 4-(azepan-1-yl)-1-[(2S)-2-[4-[(4-fluorophenyl)methyl]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]butan-1-one?

The InChIKey is YHAUMLNGQYLIQR-SANMLTNESA-N. The full InChI is InChI=1S/C27H36FN3O/c1-21-18-23(19-22-10-12-24(28)13-11-22)20-25(29-21)26-8-6-17-31(26)27(32)9-7-16-30-14-4-2-3-5-15-30/h10-13,18,20,26H,2-9,14-17,19H2,1H3/t26-/m0/s1.

What are the key properties of 4-(azepan-1-yl)-1-[(2S)-2-[4-[(4-fluorophenyl)methyl]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]butan-1-one?

4-(azepan-1-yl)-1-[(2S)-2-[4-[(4-fluorophenyl)methyl]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]butan-1-one has a molecular weight of 437.60 g/mol, XLogP of 5.44, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(azepan-1-yl)-1-[(2S)-2-[4-[(4-fluorophenyl)methyl]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 92615219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).