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

C23H29FN4O3 — CID 118076348

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

5-cyclobutyloxy-6-[1-[(3S,4R)-3-fluoropiperidin-4-yl]pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid (PubChem CID 118076348) has the molecular formula C23H29FN4O3 and a molecular weight of 428.51 g/mol. Its IUPAC name is 5-cyclobutyloxy-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: 5-cyclobutyloxy-6-[1-[(3S,4R)-3-fluoropiperidin-4-yl]pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid
• PubChem CID: 118076348
• Molecular Formula: C23H29FN4O3
• Molecular Weight: 428.51 g/mol
• Exact Mass: 428.22
• IUPAC Name: 5-cyclobutyloxy-6-[1-[(3S,4R)-3-fluoropiperidin-4-yl]pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid
• SMILES: CC1CCc2c(ccc(-c3cnn([C@@H]4CCNC[C@@H]4F)c3)c2OC2CCC2)N1C(=O)O
• InChI: InChI=1S/C23H29FN4O3/c1-14-5-6-18-20(28(14)23(29)30)8-7-17(22(18)31-16-3-2-4-16)15-11-26-27(13-15)21-9-10-25-12-19(21)24/h7-8,11,13-14,16,19,21,25H,2-6,9-10,12H2,1H3,(H,29,30)/t14?,19-,21+/m0/s1
• InChIKey: ULOCEQHJOPNLEE-BVLLHJTKSA-N
• XLogP: 4.17
• TPSA: 79.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.51
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-cyclobutyloxy-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 5-cyclobutyloxy-6-[1-[(3S,4R)-3-fluoropiperidin-4-yl]pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid (CID 118076348) is 5-cyclobutyloxy-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 5-cyclobutyloxy-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 5-cyclobutyloxy-6-[1-[(3S,4R)-3-fluoropiperidin-4-yl]pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid is CC1CCc2c(ccc(-c3cnn([C@@H]4CCNC[C@@H]4F)c3)c2OC2CCC2)N1C(=O)O.

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

The InChIKey is ULOCEQHJOPNLEE-BVLLHJTKSA-N. The full InChI is InChI=1S/C23H29FN4O3/c1-14-5-6-18-20(28(14)23(29)30)8-7-17(22(18)31-16-3-2-4-16)15-11-26-27(13-15)21-9-10-25-12-19(21)24/h7-8,11,13-14,16,19,21,25H,2-6,9-10,12H2,1H3,(H,29,30)/t14?,19-,21+/m0/s1.

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

5-cyclobutyloxy-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 428.51 g/mol, XLogP of 4.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclobutyloxy-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 118076348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).