[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-(3-hydroxypyrrolidin-1-yl)cyclohexyl]amino]quinolin-3-yl]-cyclopropylmethanone

C29H31ClFN3O3 — CID 123444024

IUPAC[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-(3-hydroxypyrrolidin-1-yl)cyclohexyl]amino]quinolin-3-yl]-cyclopropylmethanone
SMILESO=C(c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)cc2c1NC1CCC(N2CCC(O)C2)CC1)C1CC1
InChIInChI=1S/C29H31ClFN3O3/c30-24-12-18(13-25(31)29(24)37)17-3-8-26-22(11-17)27(23(14-32-26)28(36)16-1-2-16)33-19-4-6-20(7-5-19)34-10-9-21(35)15-34/h3,8,11-14,16,19-21,35,37H,1-2,4-7,9-10,15H2,(H,32,33)
InChIKeyQZRJVUSWVVWKAX-UHFFFAOYSA-N
MW524.04 g/mol
LogP5.78
Rot. Bonds6

About [6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-(3-hydroxypyrrolidin-1-yl)cyclohexyl]amino]quinolin-3-yl]-cyclopropylmethanone

[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-(3-hydroxypyrrolidin-1-yl)cyclohexyl]amino]quinolin-3-yl]-cyclopropylmethanone (PubChem CID 123444024) has the molecular formula C29H31ClFN3O3 and a molecular weight of 524.04 g/mol. Its IUPAC name is [6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-(3-hydroxypyrrolidin-1-yl)cyclohexyl]amino]quinolin-3-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-(3-hydroxypyrrolidin-1-yl)cyclohexyl]amino]quinolin-3-yl]-cyclopropylmethanone
PubChem CID123444024
Molecular FormulaC29H31ClFN3O3
Molecular Weight524.04 g/mol
Exact Mass523.20
IUPAC Name[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-(3-hydroxypyrrolidin-1-yl)cyclohexyl]amino]quinolin-3-yl]-cyclopropylmethanone
SMILESO=C(c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)cc2c1NC1CCC(N2CCC(O)C2)CC1)C1CC1
InChIInChI=1S/C29H31ClFN3O3/c30-24-12-18(13-25(31)29(24)37)17-3-8-26-22(11-17)27(23(14-32-26)28(36)16-1-2-16)33-19-4-6-20(7-5-19)34-10-9-21(35)15-34/h3,8,11-14,16,19-21,35,37H,1-2,4-7,9-10,15H2,(H,32,33)
InChIKeyQZRJVUSWVVWKAX-UHFFFAOYSA-N
XLogP5.78
TPSA85.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.04
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[4-[[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-3-(cyclopropanecarbonyl)quinolin-4-yl]amino]cyclohexyl]carbamate
CID 86692904
1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-(cyclohexylamino)quinolin-3-yl]ethanone
CID 123548412
cyclopropyl-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[[(3R)-3-methylpyrrolidin-1-yl]methyl]cyclohexyl]amino]quinolin-3-yl]methanone
CID 163841876
[6-bromo-4-[[4-[(3R)-3-fluoropyrrolidin-1-yl]cyclohexyl]amino]quinolin-3-yl]-cyclopropylmethanone
CID 86692887
1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]ethanone;methane
CID 161417725
tert-butyl N-[4-[[3-butanoyl-6-(3-chloro-5-fluoro-4-hydroxyphenyl)quinolin-4-yl]amino]cyclohexyl]carbamate
CID 86692954
[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[4-[2-[cyclopropyl(methyl)amino]ethyl]anilino]quinolin-3-yl]-cyclopropylmethanone
CID 163617926
1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]propan-1-one
CID 66716872
1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]propan-2-one
CID 66715365
[4-[(4-aminocyclohexyl)amino]-6-(2-chloro-4-pyridinyl)quinolin-3-yl]-cyclopropylmethanone
CID 87121152
1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-(piperidin-1-ylmethyl)cyclohexyl]amino]quinolin-3-yl]ethanone
CID 148973669
[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]-cyclopentylmethanone;hydrochloride
CID 162337375

Frequently Asked Questions

What is the IUPAC name of [6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-(3-hydroxypyrrolidin-1-yl)cyclohexyl]amino]quinolin-3-yl]-cyclopropylmethanone?
The IUPAC name of [6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-(3-hydroxypyrrolidin-1-yl)cyclohexyl]amino]quinolin-3-yl]-cyclopropylmethanone (CID 123444024) is [6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-(3-hydroxypyrrolidin-1-yl)cyclohexyl]amino]quinolin-3-yl]-cyclopropylmethanone.
What is the SMILES notation for [6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-(3-hydroxypyrrolidin-1-yl)cyclohexyl]amino]quinolin-3-yl]-cyclopropylmethanone?
The canonical SMILES for [6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-(3-hydroxypyrrolidin-1-yl)cyclohexyl]amino]quinolin-3-yl]-cyclopropylmethanone is O=C(c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)cc2c1NC1CCC(N2CCC(O)C2)CC1)C1CC1.
What is the InChIKey of [6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-(3-hydroxypyrrolidin-1-yl)cyclohexyl]amino]quinolin-3-yl]-cyclopropylmethanone?
The InChIKey is QZRJVUSWVVWKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClFN3O3/c30-24-12-18(13-25(31)29(24)37)17-3-8-26-22(11-17)27(23(14-32-26)28(36)16-1-2-16)33-19-4-6-20(7-5-19)34-10-9-21(35)15-34/h3,8,11-14,16,19-21,35,37H,1-2,4-7,9-10,15H2,(H,32,33).
What are the key properties of [6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-(3-hydroxypyrrolidin-1-yl)cyclohexyl]amino]quinolin-3-yl]-cyclopropylmethanone?
[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-(3-hydroxypyrrolidin-1-yl)cyclohexyl]amino]quinolin-3-yl]-cyclopropylmethanone has a molecular weight of 524.04 g/mol, XLogP of 5.78, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-(3-hydroxypyrrolidin-1-yl)cyclohexyl]amino]quinolin-3-yl]-cyclopropylmethanone is sourced from PubChem (CID 123444024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).