(2S,3R,4R)-1-acetyl-4-[(5-fluoro-2-pyridinyl)amino]-2,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxylic acid;2,2,2-trifluoroacetic acid

C21H21F4N3O5 — CID 131745662

IUPAC(2S,3R,4R)-1-acetyl-4-[(5-fluoro-2-pyridinyl)amino]-2,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1c2ccc(C(=O)O)cc2[C@H](Nc2ccc(F)cn2)[C@@H](C)[C@@H]1C.O=C(O)C(F)(F)F
InChIInChI=1S/C19H20FN3O3.C2HF3O2/c1-10-11(2)23(12(3)24)16-6-4-13(19(25)26)8-15(16)18(10)22-17-7-5-14(20)9-21-17;3-2(4,5)1(6)7/h4-11,18H,1-3H3,(H,21,22)(H,25,26);(H,6,7)/t10-,11-,18+;/m0./s1
InChIKeyWGKHQZNGZUDKIK-VCPRCFFYSA-N
MW471.41 g/mol
LogP4.10
Rot. Bonds3

About (2S,3R,4R)-1-acetyl-4-[(5-fluoro-2-pyridinyl)amino]-2,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxylic acid;2,2,2-trifluoroacetic acid

(2S,3R,4R)-1-acetyl-4-[(5-fluoro-2-pyridinyl)amino]-2,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 131745662) has the molecular formula C21H21F4N3O5 and a molecular weight of 471.41 g/mol. Its IUPAC name is (2S,3R,4R)-1-acetyl-4-[(5-fluoro-2-pyridinyl)amino]-2,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S,3R,4R)-1-acetyl-4-[(5-fluoro-2-pyridinyl)amino]-2,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID131745662
Molecular FormulaC21H21F4N3O5
Molecular Weight471.41 g/mol
Exact Mass471.14
IUPAC Name(2S,3R,4R)-1-acetyl-4-[(5-fluoro-2-pyridinyl)amino]-2,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1c2ccc(C(=O)O)cc2[C@H](Nc2ccc(F)cn2)[C@@H](C)[C@@H]1C.O=C(O)C(F)(F)F
InChIInChI=1S/C19H20FN3O3.C2HF3O2/c1-10-11(2)23(12(3)24)16-6-4-13(19(25)26)8-15(16)18(10)22-17-7-5-14(20)9-21-17;3-2(4,5)1(6)7/h4-11,18H,1-3H3,(H,21,22)(H,25,26);(H,6,7)/t10-,11-,18+;/m0./s1
InChIKeyWGKHQZNGZUDKIK-VCPRCFFYSA-N
XLogP4.10
TPSA119.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.41
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S,3R,4R)-1-acetyl-4-[(5-fluoro-2-pyridinyl)amino]-2,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxylic acid;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-acetyl-4-[(5-cyanopyrazin-2-yl)amino]-2,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxylic acid
CID 118948296
(2S)-1-acetyl-2,3-dimethyl-4-(pyrimidin-2-ylamino)-3,4-dihydro-2H-quinoline-6-carboxylic acid
CID 163952821
(3R)-1-acetyl-2-cyclopropyl-4-[(5-fluoro-2-pyridinyl)amino]-N,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 139326202
(2S,3R,4R)-1-acetyl-2,3-dimethyl-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide
CID 90434845
1-[(2S,3R,4R)-2,3-dimethyl-4-(pyrimidin-2-ylamino)-6-(pyrrolidine-1-carbonyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 90435024
(2S,3R,4R)-1-acetyl-2-cyclopropyl-3-methyl-4-[(5-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide
CID 90434961
1-[(2S,3R)-2,3-dimethyl-4-[(5-methylpyrazin-2-yl)amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 130199756
1-[(2S)-4-[[5-(aziridin-2-yl)-2-pyridinyl]amino]-2-ethyl-6-fluoro-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 144701628
(3R,4R)-1-acetyl-2-ethyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carboxylic acid
CID 144701745
1-[2,3-dimethyl-4-[(6-methyl-2-pyridinyl)amino]-6-(morpholine-4-carbonyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 123236683
6-[[(2S)-1-acetyl-2,3-dimethyl-6-(oxan-4-yl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyridine-3-carbonitrile
CID 144702048
1-[(2S,3R,4R)-2,3-dimethyl-4-[(5-methylpyrazin-2-yl)amino]-6-piperidin-4-yl-3,4-dihydro-2H-quinolin-1-yl]ethanone;hydrochloride
CID 131745659

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-1-acetyl-4-[(5-fluoro-2-pyridinyl)amino]-2,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S,3R,4R)-1-acetyl-4-[(5-fluoro-2-pyridinyl)amino]-2,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxylic acid;2,2,2-trifluoroacetic acid (CID 131745662) is (2S,3R,4R)-1-acetyl-4-[(5-fluoro-2-pyridinyl)amino]-2,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S,3R,4R)-1-acetyl-4-[(5-fluoro-2-pyridinyl)amino]-2,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S,3R,4R)-1-acetyl-4-[(5-fluoro-2-pyridinyl)amino]-2,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxylic acid;2,2,2-trifluoroacetic acid is CC(=O)N1c2ccc(C(=O)O)cc2[C@H](Nc2ccc(F)cn2)[C@@H](C)[C@@H]1C.O=C(O)C(F)(F)F.
What is the InChIKey of (2S,3R,4R)-1-acetyl-4-[(5-fluoro-2-pyridinyl)amino]-2,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is WGKHQZNGZUDKIK-VCPRCFFYSA-N. The full InChI is InChI=1S/C19H20FN3O3.C2HF3O2/c1-10-11(2)23(12(3)24)16-6-4-13(19(25)26)8-15(16)18(10)22-17-7-5-14(20)9-21-17;3-2(4,5)1(6)7/h4-11,18H,1-3H3,(H,21,22)(H,25,26);(H,6,7)/t10-,11-,18+;/m0./s1.
What are the key properties of (2S,3R,4R)-1-acetyl-4-[(5-fluoro-2-pyridinyl)amino]-2,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxylic acid;2,2,2-trifluoroacetic acid?
(2S,3R,4R)-1-acetyl-4-[(5-fluoro-2-pyridinyl)amino]-2,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 471.41 g/mol, XLogP of 4.10, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-1-acetyl-4-[(5-fluoro-2-pyridinyl)amino]-2,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 131745662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).