(2S)-6-(1-cyclopropylpyrazol-4-yl)-5-(2-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid

C23H22FN3O3 — CID 118075395

IUPAC(2S)-6-(1-cyclopropylpyrazol-4-yl)-5-(2-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid
SMILESC[C@H]1CCc2c(ccc(-c3cnn(C4CC4)c3)c2Oc2ccccc2F)N1C(=O)O
InChIInChI=1S/C23H22FN3O3/c1-14-6-9-18-20(27(14)23(28)29)11-10-17(15-12-25-26(13-15)16-7-8-16)22(18)30-21-5-3-2-4-19(21)24/h2-5,10-14,16H,6-9H2,1H3,(H,28,29)/t14-/m0/s1
InChIKeyQUQYETIMPNYXTN-AWEZNQCLSA-N
MW407.45 g/mol
LogP5.64
Rot. Bonds4

About (2S)-6-(1-cyclopropylpyrazol-4-yl)-5-(2-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid

(2S)-6-(1-cyclopropylpyrazol-4-yl)-5-(2-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid (PubChem CID 118075395) has the molecular formula C23H22FN3O3 and a molecular weight of 407.45 g/mol. Its IUPAC name is (2S)-6-(1-cyclopropylpyrazol-4-yl)-5-(2-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-6-(1-cyclopropylpyrazol-4-yl)-5-(2-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid
PubChem CID118075395
Molecular FormulaC23H22FN3O3
Molecular Weight407.45 g/mol
Exact Mass407.16
IUPAC Name(2S)-6-(1-cyclopropylpyrazol-4-yl)-5-(2-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid
SMILESC[C@H]1CCc2c(ccc(-c3cnn(C4CC4)c3)c2Oc2ccccc2F)N1C(=O)O
InChIInChI=1S/C23H22FN3O3/c1-14-6-9-18-20(27(14)23(28)29)11-10-17(15-12-25-26(13-15)16-7-8-16)22(18)30-21-5-3-2-4-19(21)24/h2-5,10-14,16H,6-9H2,1H3,(H,28,29)/t14-/m0/s1
InChIKeyQUQYETIMPNYXTN-AWEZNQCLSA-N
XLogP5.64
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.45
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-(1-cyclopropylpyrazol-4-yl)-5-(2-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The IUPAC name of (2S)-6-(1-cyclopropylpyrazol-4-yl)-5-(2-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid (CID 118075395) is (2S)-6-(1-cyclopropylpyrazol-4-yl)-5-(2-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid.
What is the SMILES notation for (2S)-6-(1-cyclopropylpyrazol-4-yl)-5-(2-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The canonical SMILES for (2S)-6-(1-cyclopropylpyrazol-4-yl)-5-(2-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid is C[C@H]1CCc2c(ccc(-c3cnn(C4CC4)c3)c2Oc2ccccc2F)N1C(=O)O.
What is the InChIKey of (2S)-6-(1-cyclopropylpyrazol-4-yl)-5-(2-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The InChIKey is QUQYETIMPNYXTN-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H22FN3O3/c1-14-6-9-18-20(27(14)23(28)29)11-10-17(15-12-25-26(13-15)16-7-8-16)22(18)30-21-5-3-2-4-19(21)24/h2-5,10-14,16H,6-9H2,1H3,(H,28,29)/t14-/m0/s1.
What are the key properties of (2S)-6-(1-cyclopropylpyrazol-4-yl)-5-(2-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid?
(2S)-6-(1-cyclopropylpyrazol-4-yl)-5-(2-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid has a molecular weight of 407.45 g/mol, XLogP of 5.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-(1-cyclopropylpyrazol-4-yl)-5-(2-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid is sourced from PubChem (CID 118075395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).