1-[(2S)-2-[5-[(4-fluorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)-2-methylpropan-1-one

C27H29FN2O2 — CID 92615659

About 1-[(2S)-2-[5-[(4-fluorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)-2-methylpropan-1-one

1-[(2S)-2-[5-[(4-fluorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)-2-methylpropan-1-one (PubChem CID 92615659) has the molecular formula C27H29FN2O2 and a molecular weight of 432.54 g/mol. Its IUPAC name is 1-[(2S)-2-[5-[(4-fluorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)-2-methylpropan-1-one.

Molecular Properties

• Compound Name: 1-[(2S)-2-[5-[(4-fluorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)-2-methylpropan-1-one
• PubChem CID: 92615659
• Molecular Formula: C27H29FN2O2
• Molecular Weight: 432.54 g/mol
• Exact Mass: 432.22
• IUPAC Name: 1-[(2S)-2-[5-[(4-fluorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)-2-methylpropan-1-one
• SMILES: COc1ccc(C(C)(C)C(=O)N2CCC[C@H]2c2ccc(Cc3ccc(F)cc3)cn2)cc1
• InChI: InChI=1S/C27H29FN2O2/c1-27(2,21-9-13-23(32-3)14-10-21)26(31)30-16-4-5-25(30)24-15-8-20(18-29-24)17-19-6-11-22(28)12-7-19/h6-15,18,25H,4-5,16-17H2,1-3H3/t25-/m0/s1
• InChIKey: UKSQRYQNPYINHD-VWLOTQADSA-N
• XLogP: 5.46
• TPSA: 42.43 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.54
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[5-[(4-fluorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)-2-methylpropan-1-one?

The IUPAC name of 1-[(2S)-2-[5-[(4-fluorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)-2-methylpropan-1-one (CID 92615659) is 1-[(2S)-2-[5-[(4-fluorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)-2-methylpropan-1-one.

What is the SMILES notation for 1-[(2S)-2-[5-[(4-fluorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)-2-methylpropan-1-one?

The canonical SMILES for 1-[(2S)-2-[5-[(4-fluorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)-2-methylpropan-1-one is COc1ccc(C(C)(C)C(=O)N2CCC[C@H]2c2ccc(Cc3ccc(F)cc3)cn2)cc1.

What is the InChIKey of 1-[(2S)-2-[5-[(4-fluorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)-2-methylpropan-1-one?

The InChIKey is UKSQRYQNPYINHD-VWLOTQADSA-N. The full InChI is InChI=1S/C27H29FN2O2/c1-27(2,21-9-13-23(32-3)14-10-21)26(31)30-16-4-5-25(30)24-15-8-20(18-29-24)17-19-6-11-22(28)12-7-19/h6-15,18,25H,4-5,16-17H2,1-3H3/t25-/m0/s1.

What are the key properties of 1-[(2S)-2-[5-[(4-fluorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)-2-methylpropan-1-one?

1-[(2S)-2-[5-[(4-fluorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)-2-methylpropan-1-one has a molecular weight of 432.54 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[5-[(4-fluorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)-2-methylpropan-1-one is sourced from PubChem (CID 92615659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).