[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[4-[2-[cyclopropyl(methyl)amino]ethyl]anilino]quinolin-3-yl]-cyclopropylmethanone

C31H29ClFN3O2 — CID 163617926

IUPAC[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[4-[2-[cyclopropyl(methyl)amino]ethyl]anilino]quinolin-3-yl]-cyclopropylmethanone
SMILESCN(CCc1ccc(Nc2c(C(=O)C3CC3)cnc3ccc(-c4cc(F)c(O)c(Cl)c4)cc23)cc1)C1CC1
InChIInChI=1S/C31H29ClFN3O2/c1-36(23-9-10-23)13-12-18-2-7-22(8-3-18)35-29-24-14-20(21-15-26(32)31(38)27(33)16-21)6-11-28(24)34-17-25(29)30(37)19-4-5-19/h2-3,6-8,11,14-17,19,23,38H,4-5,9-10,12-13H2,1H3,(H,34,35)
InChIKeyHLOJXMSAGDAKCO-UHFFFAOYSA-N
MW530.04 g/mol
LogP7.37
Rot. Bonds9

About [6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[4-[2-[cyclopropyl(methyl)amino]ethyl]anilino]quinolin-3-yl]-cyclopropylmethanone

[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[4-[2-[cyclopropyl(methyl)amino]ethyl]anilino]quinolin-3-yl]-cyclopropylmethanone (PubChem CID 163617926) has the molecular formula C31H29ClFN3O2 and a molecular weight of 530.04 g/mol. Its IUPAC name is [6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[4-[2-[cyclopropyl(methyl)amino]ethyl]anilino]quinolin-3-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[4-[2-[cyclopropyl(methyl)amino]ethyl]anilino]quinolin-3-yl]-cyclopropylmethanone
PubChem CID163617926
Molecular FormulaC31H29ClFN3O2
Molecular Weight530.04 g/mol
Exact Mass529.19
IUPAC Name[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[4-[2-[cyclopropyl(methyl)amino]ethyl]anilino]quinolin-3-yl]-cyclopropylmethanone
SMILESCN(CCc1ccc(Nc2c(C(=O)C3CC3)cnc3ccc(-c4cc(F)c(O)c(Cl)c4)cc23)cc1)C1CC1
InChIInChI=1S/C31H29ClFN3O2/c1-36(23-9-10-23)13-12-18-2-7-22(8-3-18)35-29-24-14-20(21-15-26(32)31(38)27(33)16-21)6-11-28(24)34-17-25(29)30(37)19-4-5-19/h2-3,6-8,11,14-17,19,23,38H,4-5,9-10,12-13H2,1H3,(H,34,35)
InChIKeyHLOJXMSAGDAKCO-UHFFFAOYSA-N
XLogP7.37
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.04
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[3-[(dimethylamino)methyl]anilino]quinolin-3-yl]-cyclopropylmethanone
CID 66715804
1-[4-[3-(2-aminoethyl)anilino]-6-(3-chloro-5-fluoro-4-hydroxyphenyl)quinolin-3-yl]ethanone
CID 123461220
4-[4-[4-(2-aminopropan-2-yl)anilino]-3-(cyclopropanecarbonyl)quinolin-6-yl]-2,6-dichlorobenzaldehyde
CID 123263282
1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-(cyclohexylamino)quinolin-3-yl]ethanone
CID 123548412
[4-[4-(aminomethyl)anilino]-6-(3-chloro-5-fluoro-4-methylphenyl)-7-fluoroquinolin-3-yl]-cyclopropylmethanone
CID 118671277
[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-(3-hydroxypyrrolidin-1-yl)cyclohexyl]amino]quinolin-3-yl]-cyclopropylmethanone
CID 123444024
1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]ethanone;methane
CID 161417725
2-chloro-4-[4-[[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]amino]-3-ethylquinolin-6-yl]-6-fluorophenol
CID 118658953
tert-butyl 4-[5-[[3-(cyclopropanecarbonyl)-6-(3,5-dichloro-4-hydroxyphenyl)quinolin-4-yl]amino]pyrimidin-2-yl]piperazine-1-carboxylate
CID 86692945
1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]amino]quinolin-3-yl]ethanone
CID 66715945
1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-(dimethylamino)cyclohexyl]amino]quinolin-3-yl]cyclopropane-1-carbaldehyde
CID 87121195
[5-[[6-(3,5-dichloro-4-hydroxyphenyl)-3-propanoylquinolin-4-yl]amino]-2-pyridinyl]-piperidin-3-ylcarbamic acid
CID 66715749

Frequently Asked Questions

What is the IUPAC name of [6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[4-[2-[cyclopropyl(methyl)amino]ethyl]anilino]quinolin-3-yl]-cyclopropylmethanone?
The IUPAC name of [6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[4-[2-[cyclopropyl(methyl)amino]ethyl]anilino]quinolin-3-yl]-cyclopropylmethanone (CID 163617926) is [6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[4-[2-[cyclopropyl(methyl)amino]ethyl]anilino]quinolin-3-yl]-cyclopropylmethanone.
What is the SMILES notation for [6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[4-[2-[cyclopropyl(methyl)amino]ethyl]anilino]quinolin-3-yl]-cyclopropylmethanone?
The canonical SMILES for [6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[4-[2-[cyclopropyl(methyl)amino]ethyl]anilino]quinolin-3-yl]-cyclopropylmethanone is CN(CCc1ccc(Nc2c(C(=O)C3CC3)cnc3ccc(-c4cc(F)c(O)c(Cl)c4)cc23)cc1)C1CC1.
What is the InChIKey of [6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[4-[2-[cyclopropyl(methyl)amino]ethyl]anilino]quinolin-3-yl]-cyclopropylmethanone?
The InChIKey is HLOJXMSAGDAKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClFN3O2/c1-36(23-9-10-23)13-12-18-2-7-22(8-3-18)35-29-24-14-20(21-15-26(32)31(38)27(33)16-21)6-11-28(24)34-17-25(29)30(37)19-4-5-19/h2-3,6-8,11,14-17,19,23,38H,4-5,9-10,12-13H2,1H3,(H,34,35).
What are the key properties of [6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[4-[2-[cyclopropyl(methyl)amino]ethyl]anilino]quinolin-3-yl]-cyclopropylmethanone?
[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[4-[2-[cyclopropyl(methyl)amino]ethyl]anilino]quinolin-3-yl]-cyclopropylmethanone has a molecular weight of 530.04 g/mol, XLogP of 7.37, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[4-[2-[cyclopropyl(methyl)amino]ethyl]anilino]quinolin-3-yl]-cyclopropylmethanone is sourced from PubChem (CID 163617926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).