[1-(4-fluorophenyl)-5-[2-[(4-methylsulfonylphenyl)methyl]-1,2,3,6-tetrahydropyridin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone

C33H33FN4O3S — CID 123178068

About [1-(4-fluorophenyl)-5-[2-[(4-methylsulfonylphenyl)methyl]-1,2,3,6-tetrahydropyridin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone

[1-(4-fluorophenyl)-5-[2-[(4-methylsulfonylphenyl)methyl]-1,2,3,6-tetrahydropyridin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone (PubChem CID 123178068) has the molecular formula C33H33FN4O3S and a molecular weight of 584.72 g/mol. Its IUPAC name is [1-(4-fluorophenyl)-5-[2-[(4-methylsulfonylphenyl)methyl]-1,2,3,6-tetrahydropyridin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [1-(4-fluorophenyl)-5-[2-[(4-methylsulfonylphenyl)methyl]-1,2,3,6-tetrahydropyridin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone
• PubChem CID: 123178068
• Molecular Formula: C33H33FN4O3S
• Molecular Weight: 584.72 g/mol
• Exact Mass: 584.23
• IUPAC Name: [1-(4-fluorophenyl)-5-[2-[(4-methylsulfonylphenyl)methyl]-1,2,3,6-tetrahydropyridin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone
• SMILES: CS(=O)(=O)c1ccc(CC2CC(c3c(C(=O)N4CC[C@H](c5ccccc5)C4)cnn3-c3ccc(F)cc3)=CCN2)cc1
• InChI: InChI=1S/C33H33FN4O3S/c1-42(40,41)30-13-7-23(8-14-30)19-28-20-25(15-17-35-28)32-31(21-36-38(32)29-11-9-27(34)10-12-29)33(39)37-18-16-26(22-37)24-5-3-2-4-6-24/h2-15,21,26,28,35H,16-20,22H2,1H3/t26-,28?/m0/s1
• InChIKey: JTHCYZMWSYKSFH-QODXOHEASA-N
• XLogP: 5.03
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.72
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [1-(4-fluorophenyl)-5-[2-[(4-methylsulfonylphenyl)methyl]-1,2,3,6-tetrahydropyridin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone?

The IUPAC name of [1-(4-fluorophenyl)-5-[2-[(4-methylsulfonylphenyl)methyl]-1,2,3,6-tetrahydropyridin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone (CID 123178068) is [1-(4-fluorophenyl)-5-[2-[(4-methylsulfonylphenyl)methyl]-1,2,3,6-tetrahydropyridin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone.

What is the SMILES notation for [1-(4-fluorophenyl)-5-[2-[(4-methylsulfonylphenyl)methyl]-1,2,3,6-tetrahydropyridin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone?

The canonical SMILES for [1-(4-fluorophenyl)-5-[2-[(4-methylsulfonylphenyl)methyl]-1,2,3,6-tetrahydropyridin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone is CS(=O)(=O)c1ccc(CC2CC(c3c(C(=O)N4CC[C@H](c5ccccc5)C4)cnn3-c3ccc(F)cc3)=CCN2)cc1.

What is the InChIKey of [1-(4-fluorophenyl)-5-[2-[(4-methylsulfonylphenyl)methyl]-1,2,3,6-tetrahydropyridin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone?

The InChIKey is JTHCYZMWSYKSFH-QODXOHEASA-N. The full InChI is InChI=1S/C33H33FN4O3S/c1-42(40,41)30-13-7-23(8-14-30)19-28-20-25(15-17-35-28)32-31(21-36-38(32)29-11-9-27(34)10-12-29)33(39)37-18-16-26(22-37)24-5-3-2-4-6-24/h2-15,21,26,28,35H,16-20,22H2,1H3/t26-,28?/m0/s1.

What are the key properties of [1-(4-fluorophenyl)-5-[2-[(4-methylsulfonylphenyl)methyl]-1,2,3,6-tetrahydropyridin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone?

[1-(4-fluorophenyl)-5-[2-[(4-methylsulfonylphenyl)methyl]-1,2,3,6-tetrahydropyridin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone has a molecular weight of 584.72 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(4-fluorophenyl)-5-[2-[(4-methylsulfonylphenyl)methyl]-1,2,3,6-tetrahydropyridin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 123178068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).