methyl (2S)-5-(4-fluorophenoxy)-2-methyl-6-[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylate

C26H29FN4O3 — CID 118075387

IUPACmethyl (2S)-5-(4-fluorophenoxy)-2-methyl-6-[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOC(=O)N1c2ccc(-c3cnn(C4CCN(C)C4)c3)c(Oc3ccc(F)cc3)c2CC[C@@H]1C
InChIInChI=1S/C26H29FN4O3/c1-17-4-9-23-24(31(17)26(32)33-3)11-10-22(25(23)34-21-7-5-19(27)6-8-21)18-14-28-30(15-18)20-12-13-29(2)16-20/h5-8,10-11,14-15,17,20H,4,9,12-13,16H2,1-3H3/t17-,20?/m0/s1
InChIKeyHRVXKZCYAZCCIB-DIMJTDRSSA-N
MW464.54 g/mol
LogP5.27
Rot. Bonds4

About methyl (2S)-5-(4-fluorophenoxy)-2-methyl-6-[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylate

methyl (2S)-5-(4-fluorophenoxy)-2-methyl-6-[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 118075387) has the molecular formula C26H29FN4O3 and a molecular weight of 464.54 g/mol. Its IUPAC name is methyl (2S)-5-(4-fluorophenoxy)-2-methyl-6-[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-5-(4-fluorophenoxy)-2-methyl-6-[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID118075387
Molecular FormulaC26H29FN4O3
Molecular Weight464.54 g/mol
Exact Mass464.22
IUPAC Namemethyl (2S)-5-(4-fluorophenoxy)-2-methyl-6-[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOC(=O)N1c2ccc(-c3cnn(C4CCN(C)C4)c3)c(Oc3ccc(F)cc3)c2CC[C@@H]1C
InChIInChI=1S/C26H29FN4O3/c1-17-4-9-23-24(31(17)26(32)33-3)11-10-22(25(23)34-21-7-5-19(27)6-8-21)18-14-28-30(15-18)20-12-13-29(2)16-20/h5-8,10-11,14-15,17,20H,4,9,12-13,16H2,1-3H3/t17-,20?/m0/s1
InChIKeyHRVXKZCYAZCCIB-DIMJTDRSSA-N
XLogP5.27
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.54
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-(4-fluorophenoxy)-2-methyl-6-[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 118305997
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
methyl (2S)-5-cyclobutyloxy-2-methyl-6-[1-[(3S)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylate
CID 155317550
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-(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
methyl 5-(4-fluorophenoxy)-6-[1-(3-methoxypiperidin-4-yl)pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 118075878
6-[1-(azetidin-3-yl)pyrazol-4-yl]-5-(4-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 118075619
methyl (2S)-5-[4-[amino(hydroxy)methyl]phenoxy]-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 138607820
(2S)-5-(4-fluorophenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 118076059
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)-6-(1-cyclopropylpyrazol-4-yl)-5-(2-fluoroethoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 118076120

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-5-(4-fluorophenoxy)-2-methyl-6-[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of 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) is methyl (2S)-5-(4-fluorophenoxy)-2-methyl-6-[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for methyl (2S)-5-(4-fluorophenoxy)-2-methyl-6-[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for methyl (2S)-5-(4-fluorophenoxy)-2-methyl-6-[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylate is COC(=O)N1c2ccc(-c3cnn(C4CCN(C)C4)c3)c(Oc3ccc(F)cc3)c2CC[C@@H]1C.
What is the InChIKey of methyl (2S)-5-(4-fluorophenoxy)-2-methyl-6-[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is HRVXKZCYAZCCIB-DIMJTDRSSA-N. The full InChI is InChI=1S/C26H29FN4O3/c1-17-4-9-23-24(31(17)26(32)33-3)11-10-22(25(23)34-21-7-5-19(27)6-8-21)18-14-28-30(15-18)20-12-13-29(2)16-20/h5-8,10-11,14-15,17,20H,4,9,12-13,16H2,1-3H3/t17-,20?/m0/s1.
What are the key properties of methyl (2S)-5-(4-fluorophenoxy)-2-methyl-6-[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylate?
methyl (2S)-5-(4-fluorophenoxy)-2-methyl-6-[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 464.54 g/mol, XLogP of 5.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-5-(4-fluorophenoxy)-2-methyl-6-[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 118075387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).