1-[(2S)-2-[4-[(4-fluorophenyl)methyl]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-3-(tetrazol-1-yl)propan-1-one

C21H23FN6O — CID 92617216

About 1-[(2S)-2-[4-[(4-fluorophenyl)methyl]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-3-(tetrazol-1-yl)propan-1-one

1-[(2S)-2-[4-[(4-fluorophenyl)methyl]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-3-(tetrazol-1-yl)propan-1-one (PubChem CID 92617216) has the molecular formula C21H23FN6O and a molecular weight of 394.45 g/mol. Its IUPAC name is 1-[(2S)-2-[4-[(4-fluorophenyl)methyl]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-3-(tetrazol-1-yl)propan-1-one.

Molecular Properties

• Compound Name: 1-[(2S)-2-[4-[(4-fluorophenyl)methyl]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-3-(tetrazol-1-yl)propan-1-one
• PubChem CID: 92617216
• Molecular Formula: C21H23FN6O
• Molecular Weight: 394.45 g/mol
• Exact Mass: 394.19
• IUPAC Name: 1-[(2S)-2-[4-[(4-fluorophenyl)methyl]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-3-(tetrazol-1-yl)propan-1-one
• SMILES: Cc1cc(Cc2ccc(F)cc2)cc([C@@H]2CCCN2C(=O)CCn2cnnn2)n1
• InChI: InChI=1S/C21H23FN6O/c1-15-11-17(12-16-4-6-18(22)7-5-16)13-19(24-15)20-3-2-9-28(20)21(29)8-10-27-14-23-25-26-27/h4-7,11,13-14,20H,2-3,8-10,12H2,1H3/t20-/m0/s1
• InChIKey: KJOCMNSLNDFBRB-FQEVSTJZSA-N
• XLogP: 2.86
• TPSA: 76.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.45
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[4-[(4-fluorophenyl)methyl]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-3-(tetrazol-1-yl)propan-1-one?

The IUPAC name of 1-[(2S)-2-[4-[(4-fluorophenyl)methyl]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-3-(tetrazol-1-yl)propan-1-one (CID 92617216) is 1-[(2S)-2-[4-[(4-fluorophenyl)methyl]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-3-(tetrazol-1-yl)propan-1-one.

What is the SMILES notation for 1-[(2S)-2-[4-[(4-fluorophenyl)methyl]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-3-(tetrazol-1-yl)propan-1-one?

The canonical SMILES for 1-[(2S)-2-[4-[(4-fluorophenyl)methyl]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-3-(tetrazol-1-yl)propan-1-one is Cc1cc(Cc2ccc(F)cc2)cc([C@@H]2CCCN2C(=O)CCn2cnnn2)n1.

What is the InChIKey of 1-[(2S)-2-[4-[(4-fluorophenyl)methyl]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-3-(tetrazol-1-yl)propan-1-one?

The InChIKey is KJOCMNSLNDFBRB-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H23FN6O/c1-15-11-17(12-16-4-6-18(22)7-5-16)13-19(24-15)20-3-2-9-28(20)21(29)8-10-27-14-23-25-26-27/h4-7,11,13-14,20H,2-3,8-10,12H2,1H3/t20-/m0/s1.

What are the key properties of 1-[(2S)-2-[4-[(4-fluorophenyl)methyl]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-3-(tetrazol-1-yl)propan-1-one?

1-[(2S)-2-[4-[(4-fluorophenyl)methyl]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-3-(tetrazol-1-yl)propan-1-one has a molecular weight of 394.45 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[4-[(4-fluorophenyl)methyl]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-3-(tetrazol-1-yl)propan-1-one is sourced from PubChem (CID 92617216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).