[(2S)-6-[1-(azetidin-3-yl)pyrazol-4-yl]-5-(2-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-cyclopropylmethanone

C26H27FN4O2 — CID 118075511

IUPAC[(2S)-6-[1-(azetidin-3-yl)pyrazol-4-yl]-5-(2-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-cyclopropylmethanone
SMILESC[C@H]1CCc2c(ccc(-c3cnn(C4CNC4)c3)c2Oc2ccccc2F)N1C(=O)C1CC1
InChIInChI=1S/C26H27FN4O2/c1-16-6-9-21-23(31(16)26(32)17-7-8-17)11-10-20(18-12-29-30(15-18)19-13-28-14-19)25(21)33-24-5-3-2-4-22(24)27/h2-5,10-12,15-17,19,28H,6-9,13-14H2,1H3/t16-/m0/s1
InChIKeyHQWUMDFRLQXNIT-INIZCTEOSA-N
MW446.53 g/mol
LogP4.70
Rot. Bonds5

About [(2S)-6-[1-(azetidin-3-yl)pyrazol-4-yl]-5-(2-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-cyclopropylmethanone

[(2S)-6-[1-(azetidin-3-yl)pyrazol-4-yl]-5-(2-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-cyclopropylmethanone (PubChem CID 118075511) has the molecular formula C26H27FN4O2 and a molecular weight of 446.53 g/mol. Its IUPAC name is [(2S)-6-[1-(azetidin-3-yl)pyrazol-4-yl]-5-(2-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[(2S)-6-[1-(azetidin-3-yl)pyrazol-4-yl]-5-(2-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-cyclopropylmethanone
PubChem CID118075511
Molecular FormulaC26H27FN4O2
Molecular Weight446.53 g/mol
Exact Mass446.21
IUPAC Name[(2S)-6-[1-(azetidin-3-yl)pyrazol-4-yl]-5-(2-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-cyclopropylmethanone
SMILESC[C@H]1CCc2c(ccc(-c3cnn(C4CNC4)c3)c2Oc2ccccc2F)N1C(=O)C1CC1
InChIInChI=1S/C26H27FN4O2/c1-16-6-9-21-23(31(16)26(32)17-7-8-17)11-10-20(18-12-29-30(15-18)19-13-28-14-19)25(21)33-24-5-3-2-4-22(24)27/h2-5,10-12,15-17,19,28H,6-9,13-14H2,1H3/t16-/m0/s1
InChIKeyHQWUMDFRLQXNIT-INIZCTEOSA-N
XLogP4.70
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
[6-[1-(azetidin-3-yl)pyrazol-4-yl]-2-methyl-5-propoxy-3,4-dihydro-2H-quinolin-1-yl]-cyclopropylmethanone
CID 118076159
6-[1-(azetidin-3-yl)pyrazol-4-yl]-5-(4-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 118075619
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
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-(2-methoxyphenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 118306186
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
methyl 5-(2-cyano-3-fluorophenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 118075599
[(2S)-6-[1-[1-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]piperidin-4-yl]pyrazol-4-yl]-5-cyclobutyloxy-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-cyclopropylmethanone
CID 156635145
(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
methyl (2S)-6-(1-cyclopropylpyrazol-4-yl)-5-(4-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 118075667

Frequently Asked Questions

What is the IUPAC name of [(2S)-6-[1-(azetidin-3-yl)pyrazol-4-yl]-5-(2-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-cyclopropylmethanone?
The IUPAC name of [(2S)-6-[1-(azetidin-3-yl)pyrazol-4-yl]-5-(2-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-cyclopropylmethanone (CID 118075511) is [(2S)-6-[1-(azetidin-3-yl)pyrazol-4-yl]-5-(2-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [(2S)-6-[1-(azetidin-3-yl)pyrazol-4-yl]-5-(2-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-cyclopropylmethanone?
The canonical SMILES for [(2S)-6-[1-(azetidin-3-yl)pyrazol-4-yl]-5-(2-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-cyclopropylmethanone is C[C@H]1CCc2c(ccc(-c3cnn(C4CNC4)c3)c2Oc2ccccc2F)N1C(=O)C1CC1.
What is the InChIKey of [(2S)-6-[1-(azetidin-3-yl)pyrazol-4-yl]-5-(2-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-cyclopropylmethanone?
The InChIKey is HQWUMDFRLQXNIT-INIZCTEOSA-N. The full InChI is InChI=1S/C26H27FN4O2/c1-16-6-9-21-23(31(16)26(32)17-7-8-17)11-10-20(18-12-29-30(15-18)19-13-28-14-19)25(21)33-24-5-3-2-4-22(24)27/h2-5,10-12,15-17,19,28H,6-9,13-14H2,1H3/t16-/m0/s1.
What are the key properties of [(2S)-6-[1-(azetidin-3-yl)pyrazol-4-yl]-5-(2-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-cyclopropylmethanone?
[(2S)-6-[1-(azetidin-3-yl)pyrazol-4-yl]-5-(2-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-cyclopropylmethanone has a molecular weight of 446.53 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-6-[1-(azetidin-3-yl)pyrazol-4-yl]-5-(2-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 118075511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).