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

C23H23FN4O3 — CID 118075619

IUPAC6-[1-(azetidin-3-yl)pyrazol-4-yl]-5-(4-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid
SMILESCC1CCc2c(ccc(-c3cnn(C4CNC4)c3)c2Oc2ccc(F)cc2)N1C(=O)O
InChIInChI=1S/C23H23FN4O3/c1-14-2-7-20-21(28(14)23(29)30)9-8-19(15-10-26-27(13-15)17-11-25-12-17)22(20)31-18-5-3-16(24)4-6-18/h3-6,8-10,13-14,17,25H,2,7,11-12H2,1H3,(H,29,30)
InChIKeyFDGSKTWZEYTOPW-UHFFFAOYSA-N
MW422.46 g/mol
LogP4.44
Rot. Bonds4

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

6-[1-(azetidin-3-yl)pyrazol-4-yl]-5-(4-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid (PubChem CID 118075619) has the molecular formula C23H23FN4O3 and a molecular weight of 422.46 g/mol. Its IUPAC name is 6-[1-(azetidin-3-yl)pyrazol-4-yl]-5-(4-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid.

Molecular Properties

Compound Name6-[1-(azetidin-3-yl)pyrazol-4-yl]-5-(4-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid
PubChem CID118075619
Molecular FormulaC23H23FN4O3
Molecular Weight422.46 g/mol
Exact Mass422.18
IUPAC Name6-[1-(azetidin-3-yl)pyrazol-4-yl]-5-(4-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid
SMILESCC1CCc2c(ccc(-c3cnn(C4CNC4)c3)c2Oc2ccc(F)cc2)N1C(=O)O
InChIInChI=1S/C23H23FN4O3/c1-14-2-7-20-21(28(14)23(29)30)9-8-19(15-10-26-27(13-15)17-11-25-12-17)22(20)31-18-5-3-16(24)4-6-18/h3-6,8-10,13-14,17,25H,2,7,11-12H2,1H3,(H,29,30)
InChIKeyFDGSKTWZEYTOPW-UHFFFAOYSA-N
XLogP4.44
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-5-(4-fluorophenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 118076059
5-(4-fluorophenoxy)-2-methyl-6-[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 118305997
(2S)-5-(4-fluorophenoxy)-2-methyl-6-[1-(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 118306157
(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
methyl (2S)-6-(1-cyclopropylpyrazol-4-yl)-5-(4-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 118075667
methyl 6-(1-cyclopropylpyrazol-4-yl)-5-(4-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 118075666
(2S)-5-(4-cyanophenoxy)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 118075485
[(2S)-6-[1-(azetidin-3-yl)pyrazol-4-yl]-5-(2-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-cyclopropylmethanone
CID 118075511
methyl (2S)-6-[1-(azetidin-3-yl)pyrazol-4-yl]-5-(2,4-difluorophenoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 118076238
methyl (2S)-5-(4-fluorophenoxy)-2-methyl-6-[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylate
CID 118075387
methyl (2S)-5-(4-fluorophenoxy)-2-methyl-6-[1-[(2S,3S)-2-methylazetidin-3-yl]pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylate
CID 174988201
(2S)-5-(azetidin-3-ylmethoxy)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 118075470

Frequently Asked Questions

What is the IUPAC name of 6-[1-(azetidin-3-yl)pyrazol-4-yl]-5-(4-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The IUPAC name of 6-[1-(azetidin-3-yl)pyrazol-4-yl]-5-(4-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid (CID 118075619) is 6-[1-(azetidin-3-yl)pyrazol-4-yl]-5-(4-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid.
What is the SMILES notation for 6-[1-(azetidin-3-yl)pyrazol-4-yl]-5-(4-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The canonical SMILES for 6-[1-(azetidin-3-yl)pyrazol-4-yl]-5-(4-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid is CC1CCc2c(ccc(-c3cnn(C4CNC4)c3)c2Oc2ccc(F)cc2)N1C(=O)O.
What is the InChIKey of 6-[1-(azetidin-3-yl)pyrazol-4-yl]-5-(4-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The InChIKey is FDGSKTWZEYTOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O3/c1-14-2-7-20-21(28(14)23(29)30)9-8-19(15-10-26-27(13-15)17-11-25-12-17)22(20)31-18-5-3-16(24)4-6-18/h3-6,8-10,13-14,17,25H,2,7,11-12H2,1H3,(H,29,30).
What are the key properties of 6-[1-(azetidin-3-yl)pyrazol-4-yl]-5-(4-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid?
6-[1-(azetidin-3-yl)pyrazol-4-yl]-5-(4-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid has a molecular weight of 422.46 g/mol, XLogP of 4.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(azetidin-3-yl)pyrazol-4-yl]-5-(4-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid is sourced from PubChem (CID 118075619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).