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

C28H37FN4O5 — CID 118075450

IUPAC5-cyclobutyloxy-6-[1-[(3S,4R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid
SMILESCC1CCc2c(ccc(-c3cnn([C@@H]4CCN(C(=O)OC(C)(C)C)C[C@@H]4F)c3)c2OC2CCC2)N1C(=O)O
InChIInChI=1S/C28H37FN4O5/c1-17-8-9-21-23(33(17)26(34)35)11-10-20(25(21)37-19-6-5-7-19)18-14-30-32(15-18)24-12-13-31(16-22(24)29)27(36)38-28(2,3)4/h10-11,14-15,17,19,22,24H,5-9,12-13,16H2,1-4H3,(H,34,35)/t17?,22-,24+/m0/s1
InChIKeyPVJCJGJKNQMDLQ-PEHCJWRVSA-N
MW528.63 g/mol
LogP5.82
Rot. Bonds4

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

5-cyclobutyloxy-6-[1-[(3S,4R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid (PubChem CID 118075450) has the molecular formula C28H37FN4O5 and a molecular weight of 528.63 g/mol. Its IUPAC name is 5-cyclobutyloxy-6-[1-[(3S,4R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid.

Molecular Properties

Compound Name5-cyclobutyloxy-6-[1-[(3S,4R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid
PubChem CID118075450
Molecular FormulaC28H37FN4O5
Molecular Weight528.63 g/mol
Exact Mass528.27
IUPAC Name5-cyclobutyloxy-6-[1-[(3S,4R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid
SMILESCC1CCc2c(ccc(-c3cnn([C@@H]4CCN(C(=O)OC(C)(C)C)C[C@@H]4F)c3)c2OC2CCC2)N1C(=O)O
InChIInChI=1S/C28H37FN4O5/c1-17-8-9-21-23(33(17)26(34)35)11-10-20(25(21)37-19-6-5-7-19)18-14-30-32(15-18)24-12-13-31(16-22(24)29)27(36)38-28(2,3)4/h10-11,14-15,17,19,22,24H,5-9,12-13,16H2,1-4H3,(H,34,35)/t17?,22-,24+/m0/s1
InChIKeyPVJCJGJKNQMDLQ-PEHCJWRVSA-N
XLogP5.82
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.63
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-cyclobutyloxy-6-[1-[(3S,4R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-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-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid (CID 118075450) is 5-cyclobutyloxy-6-[1-[(3S,4R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-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-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-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-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid is CC1CCc2c(ccc(-c3cnn([C@@H]4CCN(C(=O)OC(C)(C)C)C[C@@H]4F)c3)c2OC2CCC2)N1C(=O)O.
What is the InChIKey of 5-cyclobutyloxy-6-[1-[(3S,4R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The InChIKey is PVJCJGJKNQMDLQ-PEHCJWRVSA-N. The full InChI is InChI=1S/C28H37FN4O5/c1-17-8-9-21-23(33(17)26(34)35)11-10-20(25(21)37-19-6-5-7-19)18-14-30-32(15-18)24-12-13-31(16-22(24)29)27(36)38-28(2,3)4/h10-11,14-15,17,19,22,24H,5-9,12-13,16H2,1-4H3,(H,34,35)/t17?,22-,24+/m0/s1.
What are the key properties of 5-cyclobutyloxy-6-[1-[(3S,4R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid?
5-cyclobutyloxy-6-[1-[(3S,4R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid has a molecular weight of 528.63 g/mol, XLogP of 5.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclobutyloxy-6-[1-[(3S,4R)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid is sourced from PubChem (CID 118075450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).