(2S)-5-(4-fluorophenoxy)-6-[1-[(3S,4R)-3-fluoropiperidin-4-yl]pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid

C25H26F2N4O3 — CID 118075625

About (2S)-5-(4-fluorophenoxy)-6-[1-[(3S,4R)-3-fluoropiperidin-4-yl]pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid

(2S)-5-(4-fluorophenoxy)-6-[1-[(3S,4R)-3-fluoropiperidin-4-yl]pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid (PubChem CID 118075625) has the molecular formula C25H26F2N4O3 and a molecular weight of 468.50 g/mol. Its IUPAC name is (2S)-5-(4-fluorophenoxy)-6-[1-[(3S,4R)-3-fluoropiperidin-4-yl]pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-5-(4-fluorophenoxy)-6-[1-[(3S,4R)-3-fluoropiperidin-4-yl]pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid
• PubChem CID: 118075625
• Molecular Formula: C25H26F2N4O3
• Molecular Weight: 468.50 g/mol
• Exact Mass: 468.20
• IUPAC Name: (2S)-5-(4-fluorophenoxy)-6-[1-[(3S,4R)-3-fluoropiperidin-4-yl]pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid
• SMILES: C[C@H]1CCc2c(ccc(-c3cnn([C@@H]4CCNC[C@@H]4F)c3)c2Oc2ccc(F)cc2)N1C(=O)O
• InChI: InChI=1S/C25H26F2N4O3/c1-15-2-7-20-22(31(15)25(32)33)9-8-19(24(20)34-18-5-3-17(26)4-6-18)16-12-29-30(14-16)23-10-11-28-13-21(23)27/h3-6,8-9,12,14-15,21,23,28H,2,7,10-11,13H2,1H3,(H,32,33)/t15-,21-,23+/m0/s1
• InChIKey: BJFGZJXPDIVFRK-VSUDMRMVSA-N
• XLogP: 5.17
• TPSA: 79.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.50
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(4-fluorophenoxy)-6-[1-[(3S,4R)-3-fluoropiperidin-4-yl]pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid?

The IUPAC name of (2S)-5-(4-fluorophenoxy)-6-[1-[(3S,4R)-3-fluoropiperidin-4-yl]pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid (CID 118075625) is (2S)-5-(4-fluorophenoxy)-6-[1-[(3S,4R)-3-fluoropiperidin-4-yl]pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid.

What is the SMILES notation for (2S)-5-(4-fluorophenoxy)-6-[1-[(3S,4R)-3-fluoropiperidin-4-yl]pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid?

The canonical SMILES for (2S)-5-(4-fluorophenoxy)-6-[1-[(3S,4R)-3-fluoropiperidin-4-yl]pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid is C[C@H]1CCc2c(ccc(-c3cnn([C@@H]4CCNC[C@@H]4F)c3)c2Oc2ccc(F)cc2)N1C(=O)O.

What is the InChIKey of (2S)-5-(4-fluorophenoxy)-6-[1-[(3S,4R)-3-fluoropiperidin-4-yl]pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid?

The InChIKey is BJFGZJXPDIVFRK-VSUDMRMVSA-N. The full InChI is InChI=1S/C25H26F2N4O3/c1-15-2-7-20-22(31(15)25(32)33)9-8-19(24(20)34-18-5-3-17(26)4-6-18)16-12-29-30(14-16)23-10-11-28-13-21(23)27/h3-6,8-9,12,14-15,21,23,28H,2,7,10-11,13H2,1H3,(H,32,33)/t15-,21-,23+/m0/s1.

What are the key properties of (2S)-5-(4-fluorophenoxy)-6-[1-[(3S,4R)-3-fluoropiperidin-4-yl]pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid?

(2S)-5-(4-fluorophenoxy)-6-[1-[(3S,4R)-3-fluoropiperidin-4-yl]pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid has a molecular weight of 468.50 g/mol, XLogP of 5.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-(4-fluorophenoxy)-6-[1-[(3S,4R)-3-fluoropiperidin-4-yl]pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid is sourced from PubChem (CID 118075625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).