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

C25H27FN4O3 — CID 174988201

IUPACmethyl (2S)-5-(4-fluorophenoxy)-2-methyl-6-[1-[(2S,3S)-2-methylazetidin-3-yl]pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOC(=O)N1c2ccc(-c3cnn([C@H]4CN[C@H]4C)c3)c(Oc3ccc(F)cc3)c2CC[C@@H]1C
InChIInChI=1S/C25H27FN4O3/c1-15-4-9-21-22(30(15)25(31)32-3)11-10-20(24(21)33-19-7-5-18(26)6-8-19)17-12-28-29(14-17)23-13-27-16(23)2/h5-8,10-12,14-16,23,27H,4,9,13H2,1-3H3/t15-,16-,23-/m0/s1
InChIKeySVTUQICDHSQQRH-KXNSMUHISA-N
MW450.51 g/mol
LogP4.92
Rot. Bonds4

About 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

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 (PubChem CID 174988201) has the molecular formula C25H27FN4O3 and a molecular weight of 450.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (2S)-5-(4-fluorophenoxy)-2-methyl-6-[1-[(2S,3S)-2-methylazetidin-3-yl]pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID174988201
Molecular FormulaC25H27FN4O3
Molecular Weight450.51 g/mol
Exact Mass450.21
IUPAC Namemethyl (2S)-5-(4-fluorophenoxy)-2-methyl-6-[1-[(2S,3S)-2-methylazetidin-3-yl]pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOC(=O)N1c2ccc(-c3cnn([C@H]4CN[C@H]4C)c3)c(Oc3ccc(F)cc3)c2CC[C@@H]1C
InChIInChI=1S/C25H27FN4O3/c1-15-4-9-21-22(30(15)25(31)32-3)11-10-20(24(21)33-19-7-5-18(26)6-8-19)17-12-28-29(14-17)23-13-27-16(23)2/h5-8,10-12,14-16,23,27H,4,9,13H2,1-3H3/t15-,16-,23-/m0/s1
InChIKeySVTUQICDHSQQRH-KXNSMUHISA-N
XLogP4.92
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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 5-(4-fluorophenoxy)-6-[1-(3-methoxypiperidin-4-yl)pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 118075878
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
(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
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)-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-[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
(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-cyclobutyloxy-2-methyl-6-[1-[(2S)-2-methylazetidin-3-yl]pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 118076247
5-(4-fluorophenoxy)-2-methyl-6-[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 118305997

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)N1c2ccc(-c3cnn([C@H]4CN[C@H]4C)c3)c(Oc3ccc(F)cc3)c2CC[C@@H]1C.
What is the InChIKey of 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?
The InChIKey is SVTUQICDHSQQRH-KXNSMUHISA-N. The full InChI is InChI=1S/C25H27FN4O3/c1-15-4-9-21-22(30(15)25(31)32-3)11-10-20(24(21)33-19-7-5-18(26)6-8-19)17-12-28-29(14-17)23-13-27-16(23)2/h5-8,10-12,14-16,23,27H,4,9,13H2,1-3H3/t15-,16-,23-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 450.51 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 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-[(2S,3S)-2-methylazetidin-3-yl]pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 174988201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).