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

C22H27FN4O3 — CID 118075414

IUPAC(2S)-5-cyclobutyloxy-6-[1-[(3R,4S)-4-fluoropyrrolidin-3-yl]pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid
SMILESC[C@H]1CCc2c(ccc(-c3cnn([C@@H]4CNC[C@@H]4F)c3)c2OC2CCC2)N1C(=O)O
InChIInChI=1S/C22H27FN4O3/c1-13-5-6-17-19(27(13)22(28)29)8-7-16(21(17)30-15-3-2-4-15)14-9-25-26(12-14)20-11-24-10-18(20)23/h7-9,12-13,15,18,20,24H,2-6,10-11H2,1H3,(H,28,29)/t13-,18-,20+/m0/s1
InChIKeyPSFOIUWKYOHBRG-YHJVDBJQSA-N
MW414.48 g/mol
LogP3.78
Rot. Bonds4

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

(2S)-5-cyclobutyloxy-6-[1-[(3R,4S)-4-fluoropyrrolidin-3-yl]pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid (PubChem CID 118075414) has the molecular formula C22H27FN4O3 and a molecular weight of 414.48 g/mol. Its IUPAC name is (2S)-5-cyclobutyloxy-6-[1-[(3R,4S)-4-fluoropyrrolidin-3-yl]pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-5-cyclobutyloxy-6-[1-[(3R,4S)-4-fluoropyrrolidin-3-yl]pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid
PubChem CID118075414
Molecular FormulaC22H27FN4O3
Molecular Weight414.48 g/mol
Exact Mass414.21
IUPAC Name(2S)-5-cyclobutyloxy-6-[1-[(3R,4S)-4-fluoropyrrolidin-3-yl]pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid
SMILESC[C@H]1CCc2c(ccc(-c3cnn([C@@H]4CNC[C@@H]4F)c3)c2OC2CCC2)N1C(=O)O
InChIInChI=1S/C22H27FN4O3/c1-13-5-6-17-19(27(13)22(28)29)8-7-16(21(17)30-15-3-2-4-15)14-9-25-26(12-14)20-11-24-10-18(20)23/h7-9,12-13,15,18,20,24H,2-6,10-11H2,1H3,(H,28,29)/t13-,18-,20+/m0/s1
InChIKeyPSFOIUWKYOHBRG-YHJVDBJQSA-N
XLogP3.78
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-cyclobutyloxy-6-[1-[(3R,4S)-4-fluoropyrrolidin-3-yl]pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The IUPAC name of (2S)-5-cyclobutyloxy-6-[1-[(3R,4S)-4-fluoropyrrolidin-3-yl]pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid (CID 118075414) is (2S)-5-cyclobutyloxy-6-[1-[(3R,4S)-4-fluoropyrrolidin-3-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,4S)-4-fluoropyrrolidin-3-yl]pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The canonical SMILES for (2S)-5-cyclobutyloxy-6-[1-[(3R,4S)-4-fluoropyrrolidin-3-yl]pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid is C[C@H]1CCc2c(ccc(-c3cnn([C@@H]4CNC[C@@H]4F)c3)c2OC2CCC2)N1C(=O)O.
What is the InChIKey of (2S)-5-cyclobutyloxy-6-[1-[(3R,4S)-4-fluoropyrrolidin-3-yl]pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The InChIKey is PSFOIUWKYOHBRG-YHJVDBJQSA-N. The full InChI is InChI=1S/C22H27FN4O3/c1-13-5-6-17-19(27(13)22(28)29)8-7-16(21(17)30-15-3-2-4-15)14-9-25-26(12-14)20-11-24-10-18(20)23/h7-9,12-13,15,18,20,24H,2-6,10-11H2,1H3,(H,28,29)/t13-,18-,20+/m0/s1.
What are the key properties of (2S)-5-cyclobutyloxy-6-[1-[(3R,4S)-4-fluoropyrrolidin-3-yl]pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid?
(2S)-5-cyclobutyloxy-6-[1-[(3R,4S)-4-fluoropyrrolidin-3-yl]pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid has a molecular weight of 414.48 g/mol, XLogP of 3.78, 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,4S)-4-fluoropyrrolidin-3-yl]pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid is sourced from PubChem (CID 118075414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).