3-[(1R)-1-[7-(1-cyclobutylpyrazol-4-yl)-2-ethyl-4-fluoroquinolin-5-yl]oxyethyl]cyclohexan-1-one

C26H30FN3O2 — CID 163440244

IUPAC3-[(1R)-1-[7-(1-cyclobutylpyrazol-4-yl)-2-ethyl-4-fluoroquinolin-5-yl]oxyethyl]cyclohexan-1-one
SMILESCCc1cc(F)c2c(O[C@H](C)C3CCCC(=O)C3)cc(-c3cnn(C4CCC4)c3)cc2n1
InChIInChI=1S/C26H30FN3O2/c1-3-20-13-23(27)26-24(29-20)11-18(19-14-28-30(15-19)21-7-5-8-21)12-25(26)32-16(2)17-6-4-9-22(31)10-17/h11-17,21H,3-10H2,1-2H3/t16-,17?/m1/s1
InChIKeyAXXOXMHYHWZWJT-TZHYSIJRSA-N
MW435.54 g/mol
LogP6.05
Rot. Bonds6

About 3-[(1R)-1-[7-(1-cyclobutylpyrazol-4-yl)-2-ethyl-4-fluoroquinolin-5-yl]oxyethyl]cyclohexan-1-one

3-[(1R)-1-[7-(1-cyclobutylpyrazol-4-yl)-2-ethyl-4-fluoroquinolin-5-yl]oxyethyl]cyclohexan-1-one (PubChem CID 163440244) has the molecular formula C26H30FN3O2 and a molecular weight of 435.54 g/mol. Its IUPAC name is 3-[(1R)-1-[7-(1-cyclobutylpyrazol-4-yl)-2-ethyl-4-fluoroquinolin-5-yl]oxyethyl]cyclohexan-1-one.

Molecular Properties

Compound Name3-[(1R)-1-[7-(1-cyclobutylpyrazol-4-yl)-2-ethyl-4-fluoroquinolin-5-yl]oxyethyl]cyclohexan-1-one
PubChem CID163440244
Molecular FormulaC26H30FN3O2
Molecular Weight435.54 g/mol
Exact Mass435.23
IUPAC Name3-[(1R)-1-[7-(1-cyclobutylpyrazol-4-yl)-2-ethyl-4-fluoroquinolin-5-yl]oxyethyl]cyclohexan-1-one
SMILESCCc1cc(F)c2c(O[C@H](C)C3CCCC(=O)C3)cc(-c3cnn(C4CCC4)c3)cc2n1
InChIInChI=1S/C26H30FN3O2/c1-3-20-13-23(27)26-24(29-20)11-18(19-14-28-30(15-19)21-7-5-8-21)12-25(26)32-16(2)17-6-4-9-22(31)10-17/h11-17,21H,3-10H2,1-2H3/t16-,17?/m1/s1
InChIKeyAXXOXMHYHWZWJT-TZHYSIJRSA-N
XLogP6.05
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.54
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[(1R)-1-[7-(1-cyclobutylpyrazol-4-yl)-2-ethyl-4-fluoroquinolin-5-yl]oxyethyl]cyclohexan-1-one with MolForge

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Related Compounds

(3S)-3-[(1R)-1-[6-(1-cyclopropylpyrazol-4-yl)-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one
CID 149156233
4-[(1R)-1-[[2-methyl-5-[1-(oxan-4-yl)pyrazol-4-yl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
CID 139319479
(4R)-4-[1-[6-[1-[(3S,3aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl]pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]pyrrolidin-2-one
CID 139324963
(3S)-3-[(1R)-1-[6-[1-(4-fluoro-4-methylcyclohexyl)pyrazol-4-yl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[2-methyl-6-[1-[4-(4-methyl-3-methylidenepiperazin-1-yl)cyclohexyl]pyrazol-4-yl]pyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one;(3R)-3-[(1R)-1-[2-methyl-6-[2-methyl-4-[(1R)-1-[(1S)-3-oxocyclopentyl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]pyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one
CID 157497974
4-[1-[6-[1-(cyclopropylmethyl)pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]pyrrolidin-2-one
CID 139324909
(4R)-4-[(1R)-1-[6-[1-(cyclopropylmethyl)pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]pyrrolidin-2-one
CID 126681033
4-[(1R)-1-[3-fluoro-2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]pyrrolidin-2-one
CID 126664270
4-(1-cyclopentylpyrazol-4-yl)-2-fluoro-6-methylbenzoic acid
CID 171365273
(4R)-4-[(1R)-1-[6-(1-tert-butylpyrazol-4-yl)-2,3-dimethylindazol-4-yl]oxyethyl]pyrrolidin-2-one
CID 126681022
(3S)-3-[(1R)-1-[6-(1,3-dimethylindazol-5-yl)-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one
CID 158833435
3-(1-cyclobutylpyrazol-4-yl)-5-fluorobenzonitrile
CID 172990840
[3-(1-cyclopropylpyrazol-4-yl)-5-fluorophenyl]methanamine
CID 139327240

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-[7-(1-cyclobutylpyrazol-4-yl)-2-ethyl-4-fluoroquinolin-5-yl]oxyethyl]cyclohexan-1-one?
The IUPAC name of 3-[(1R)-1-[7-(1-cyclobutylpyrazol-4-yl)-2-ethyl-4-fluoroquinolin-5-yl]oxyethyl]cyclohexan-1-one (CID 163440244) is 3-[(1R)-1-[7-(1-cyclobutylpyrazol-4-yl)-2-ethyl-4-fluoroquinolin-5-yl]oxyethyl]cyclohexan-1-one.
What is the SMILES notation for 3-[(1R)-1-[7-(1-cyclobutylpyrazol-4-yl)-2-ethyl-4-fluoroquinolin-5-yl]oxyethyl]cyclohexan-1-one?
The canonical SMILES for 3-[(1R)-1-[7-(1-cyclobutylpyrazol-4-yl)-2-ethyl-4-fluoroquinolin-5-yl]oxyethyl]cyclohexan-1-one is CCc1cc(F)c2c(O[C@H](C)C3CCCC(=O)C3)cc(-c3cnn(C4CCC4)c3)cc2n1.
What is the InChIKey of 3-[(1R)-1-[7-(1-cyclobutylpyrazol-4-yl)-2-ethyl-4-fluoroquinolin-5-yl]oxyethyl]cyclohexan-1-one?
The InChIKey is AXXOXMHYHWZWJT-TZHYSIJRSA-N. The full InChI is InChI=1S/C26H30FN3O2/c1-3-20-13-23(27)26-24(29-20)11-18(19-14-28-30(15-19)21-7-5-8-21)12-25(26)32-16(2)17-6-4-9-22(31)10-17/h11-17,21H,3-10H2,1-2H3/t16-,17?/m1/s1.
What are the key properties of 3-[(1R)-1-[7-(1-cyclobutylpyrazol-4-yl)-2-ethyl-4-fluoroquinolin-5-yl]oxyethyl]cyclohexan-1-one?
3-[(1R)-1-[7-(1-cyclobutylpyrazol-4-yl)-2-ethyl-4-fluoroquinolin-5-yl]oxyethyl]cyclohexan-1-one has a molecular weight of 435.54 g/mol, XLogP of 6.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-[7-(1-cyclobutylpyrazol-4-yl)-2-ethyl-4-fluoroquinolin-5-yl]oxyethyl]cyclohexan-1-one is sourced from PubChem (CID 163440244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).