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

C23H29FN4O3 — CID 118075536

IUPAC(2S)-5-cyclobutyloxy-6-[1-[(3R,4R)-3-fluoropiperidin-4-yl]pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid
SMILESC[C@H]1CCc2c(ccc(-c3cnn([C@@H]4CCNC[C@H]4F)c3)c2OC2CCC2)N1C(=O)O
InChIInChI=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
InChIKeyULOCEQHJOPNLEE-UQIDSAAFSA-N
MW428.51 g/mol
LogP4.17
Rot. Bonds4

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

(2S)-5-cyclobutyloxy-6-[1-[(3R,4R)-3-fluoropiperidin-4-yl]pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid (PubChem CID 118075536) has the molecular formula C23H29FN4O3 and a molecular weight of 428.51 g/mol. Its IUPAC name is (2S)-5-cyclobutyloxy-6-[1-[(3R,4R)-3-fluoropiperidin-4-yl]pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-5-cyclobutyloxy-6-[1-[(3R,4R)-3-fluoropiperidin-4-yl]pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid
PubChem CID118075536
Molecular FormulaC23H29FN4O3
Molecular Weight428.51 g/mol
Exact Mass428.22
IUPAC Name(2S)-5-cyclobutyloxy-6-[1-[(3R,4R)-3-fluoropiperidin-4-yl]pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid
SMILESC[C@H]1CCc2c(ccc(-c3cnn([C@@H]4CCNC[C@H]4F)c3)c2OC2CCC2)N1C(=O)O
InChIInChI=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
InChIKeyULOCEQHJOPNLEE-UQIDSAAFSA-N
XLogP4.17
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
(2S)-5-cyclobutyloxy-2-methyl-6-[1-[(2S)-2-methylazetidin-3-yl]pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 118076247
(2S)-5-cyclobutyloxy-2-methyl-6-[1-(2-methylazetidin-3-yl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 118075908
(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
5-cyclobutyloxy-6-[1-(4-fluoropyrrolidin-3-yl)pyrazol-4-yl]-1,2-dimethyl-3,4-dihydro-2H-quinoline
CID 155418683
(2S)-5-(4-fluorophenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 118076059
5-cyclobutyloxy-2-methyl-6-[1-(1-oxothian-3-yl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 144846375
[(2S)-5-cyclobutyloxy-2-methyl-6-[1-(1-piperidin-4-ylpiperidin-4-yl)pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-cyclopropylmethanone
CID 156635156
1-[5-cyclopentyloxy-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 123768060
6-[1-(azetidin-3-yl)pyrazol-4-yl]-5-(4-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 118075619
methyl 5-(4-fluorophenoxy)-6-[1-(3-methoxypiperidin-4-yl)pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 118075878
(2S)-5-(2-methoxyphenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 118306186

Frequently Asked Questions

What is the IUPAC name of (2S)-5-cyclobutyloxy-6-[1-[(3R,4R)-3-fluoropiperidin-4-yl]pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The IUPAC name of (2S)-5-cyclobutyloxy-6-[1-[(3R,4R)-3-fluoropiperidin-4-yl]pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid (CID 118075536) is (2S)-5-cyclobutyloxy-6-[1-[(3R,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-cyclobutyloxy-6-[1-[(3R,4R)-3-fluoropiperidin-4-yl]pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The canonical SMILES for (2S)-5-cyclobutyloxy-6-[1-[(3R,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)c2OC2CCC2)N1C(=O)O.
What is the InChIKey of (2S)-5-cyclobutyloxy-6-[1-[(3R,4R)-3-fluoropiperidin-4-yl]pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The InChIKey is ULOCEQHJOPNLEE-UQIDSAAFSA-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 (2S)-5-cyclobutyloxy-6-[1-[(3R,4R)-3-fluoropiperidin-4-yl]pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid?
(2S)-5-cyclobutyloxy-6-[1-[(3R,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 (2S)-5-cyclobutyloxy-6-[1-[(3R,4R)-3-fluoropiperidin-4-yl]pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid is sourced from PubChem (CID 118075536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).