cyclopropyl-[(2S)-5-(3,4-difluorophenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methanone

C28H30F2N4O2 — CID 118075769

IUPACcyclopropyl-[(2S)-5-(3,4-difluorophenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methanone
SMILESC[C@H]1CCc2c(ccc(-c3cnn(C4CCNCC4)c3)c2Oc2ccc(F)c(F)c2)N1C(=O)C1CC1
InChIInChI=1S/C28H30F2N4O2/c1-17-2-6-23-26(34(17)28(35)18-3-4-18)9-7-22(27(23)36-21-5-8-24(29)25(30)14-21)19-15-32-33(16-19)20-10-12-31-13-11-20/h5,7-9,14-18,20,31H,2-4,6,10-13H2,1H3/t17-/m0/s1
InChIKeyHWYAUNXNSXUBKS-KRWDZBQOSA-N
MW492.57 g/mol
LogP5.62
Rot. Bonds5

About cyclopropyl-[(2S)-5-(3,4-difluorophenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methanone

cyclopropyl-[(2S)-5-(3,4-difluorophenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methanone (PubChem CID 118075769) has the molecular formula C28H30F2N4O2 and a molecular weight of 492.57 g/mol. Its IUPAC name is cyclopropyl-[(2S)-5-(3,4-difluorophenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[(2S)-5-(3,4-difluorophenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methanone
PubChem CID118075769
Molecular FormulaC28H30F2N4O2
Molecular Weight492.57 g/mol
Exact Mass492.23
IUPAC Namecyclopropyl-[(2S)-5-(3,4-difluorophenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methanone
SMILESC[C@H]1CCc2c(ccc(-c3cnn(C4CCNCC4)c3)c2Oc2ccc(F)c(F)c2)N1C(=O)C1CC1
InChIInChI=1S/C28H30F2N4O2/c1-17-2-6-23-26(34(17)28(35)18-3-4-18)9-7-22(27(23)36-21-5-8-24(29)25(30)14-21)19-15-32-33(16-19)20-10-12-31-13-11-20/h5,7-9,14-18,20,31H,2-4,6,10-13H2,1H3/t17-/m0/s1
InChIKeyHWYAUNXNSXUBKS-KRWDZBQOSA-N
XLogP5.62
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.57
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

cyclopropyl-[5-(3,5-difluorophenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 118306163
(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-(1-piperidin-4-ylpiperidin-4-yl)pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-cyclopropylmethanone
CID 156635156
cyclopropyl-[8-fluoro-2-methyl-5-phenoxy-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 118076286
2-[[1-(cyclopropanecarbonyl)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-5-yl]oxy]pyridine-3-carbonitrile
CID 123522593
[(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-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
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-(2-fluoro-4-isocyanophenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 123142311
(2S)-5-(2-methoxyphenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 118306186
methyl (2S)-5-(4-chloro-2-cyanophenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 118076488

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(2S)-5-(3,4-difluorophenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methanone?
The IUPAC name of cyclopropyl-[(2S)-5-(3,4-difluorophenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methanone (CID 118075769) is cyclopropyl-[(2S)-5-(3,4-difluorophenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[(2S)-5-(3,4-difluorophenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methanone?
The canonical SMILES for cyclopropyl-[(2S)-5-(3,4-difluorophenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methanone is C[C@H]1CCc2c(ccc(-c3cnn(C4CCNCC4)c3)c2Oc2ccc(F)c(F)c2)N1C(=O)C1CC1.
What is the InChIKey of cyclopropyl-[(2S)-5-(3,4-difluorophenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methanone?
The InChIKey is HWYAUNXNSXUBKS-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H30F2N4O2/c1-17-2-6-23-26(34(17)28(35)18-3-4-18)9-7-22(27(23)36-21-5-8-24(29)25(30)14-21)19-15-32-33(16-19)20-10-12-31-13-11-20/h5,7-9,14-18,20,31H,2-4,6,10-13H2,1H3/t17-/m0/s1.
What are the key properties of cyclopropyl-[(2S)-5-(3,4-difluorophenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methanone?
cyclopropyl-[(2S)-5-(3,4-difluorophenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methanone has a molecular weight of 492.57 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[(2S)-5-(3,4-difluorophenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methanone is sourced from PubChem (CID 118075769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).