[1-[[4-[[3-acetyl-6-(3-chloro-5-fluoro-4-hydroxyphenyl)-1,5-naphthyridin-4-yl]amino]cyclohexyl]amino]-1-oxopropan-2-yl]carbamic acid

C26H27ClFN5O5 — CID 136927340

IUPAC[1-[[4-[[3-acetyl-6-(3-chloro-5-fluoro-4-hydroxyphenyl)-1,5-naphthyridin-4-yl]amino]cyclohexyl]amino]-1-oxopropan-2-yl]carbamic acid
SMILESCC(=O)c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)nc2c1NC1CCC(NC(=O)C(C)NC(=O)O)CC1
InChIInChI=1S/C26H27ClFN5O5/c1-12(30-26(37)38)25(36)32-16-5-3-15(4-6-16)31-22-17(13(2)34)11-29-21-8-7-20(33-23(21)22)14-9-18(27)24(35)19(28)10-14/h7-12,15-16,30,35H,3-6H2,1-2H3,(H,29,31)(H,32,36)(H,37,38)
InChIKeyCBDXADJKXQLTAJ-UHFFFAOYSA-N
MW543.98 g/mol
LogP4.49
Rot. Bonds7

About [1-[[4-[[3-acetyl-6-(3-chloro-5-fluoro-4-hydroxyphenyl)-1,5-naphthyridin-4-yl]amino]cyclohexyl]amino]-1-oxopropan-2-yl]carbamic acid

[1-[[4-[[3-acetyl-6-(3-chloro-5-fluoro-4-hydroxyphenyl)-1,5-naphthyridin-4-yl]amino]cyclohexyl]amino]-1-oxopropan-2-yl]carbamic acid (PubChem CID 136927340) has the molecular formula C26H27ClFN5O5 and a molecular weight of 543.98 g/mol. Its IUPAC name is [1-[[4-[[3-acetyl-6-(3-chloro-5-fluoro-4-hydroxyphenyl)-1,5-naphthyridin-4-yl]amino]cyclohexyl]amino]-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[[4-[[3-acetyl-6-(3-chloro-5-fluoro-4-hydroxyphenyl)-1,5-naphthyridin-4-yl]amino]cyclohexyl]amino]-1-oxopropan-2-yl]carbamic acid
PubChem CID136927340
Molecular FormulaC26H27ClFN5O5
Molecular Weight543.98 g/mol
Exact Mass543.17
IUPAC Name[1-[[4-[[3-acetyl-6-(3-chloro-5-fluoro-4-hydroxyphenyl)-1,5-naphthyridin-4-yl]amino]cyclohexyl]amino]-1-oxopropan-2-yl]carbamic acid
SMILESCC(=O)c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)nc2c1NC1CCC(NC(=O)C(C)NC(=O)O)CC1
InChIInChI=1S/C26H27ClFN5O5/c1-12(30-26(37)38)25(36)32-16-5-3-15(4-6-16)31-22-17(13(2)34)11-29-21-8-7-20(33-23(21)22)14-9-18(27)24(35)19(28)10-14/h7-12,15-16,30,35H,3-6H2,1-2H3,(H,29,31)(H,32,36)(H,37,38)
InChIKeyCBDXADJKXQLTAJ-UHFFFAOYSA-N
XLogP4.49
TPSA153.54 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.98
LogP ≤ 54.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze [1-[[4-[[3-acetyl-6-(3-chloro-5-fluoro-4-hydroxyphenyl)-1,5-naphthyridin-4-yl]amino]cyclohexyl]amino]-1-oxopropan-2-yl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-[[4-[[3-acetyl-6-(3-chloro-5-fluoro-4-hydroxyphenyl)-1,5-naphthyridin-4-yl]amino]cyclohexyl]amino]-3-methyl-1-oxobutan-2-yl]-tert-butylcarbamic acid
CID 136927350
N-[4-[[3-acetyl-6-(3,5-dichloro-4-hydroxyphenyl)-1,5-naphthyridin-4-yl]amino]cyclohexyl]-2-aminopropanamide
CID 136927281
1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-(cyclohexylamino)quinolin-3-yl]ethanone
CID 123548412
1-[4-[[4-[[(dimethylamino)methyl-methylamino]methyl]cyclohexyl]amino]-6-(4-hydroxy-3,5-dimethylphenyl)-1,5-naphthyridin-3-yl]ethanone
CID 142770908
1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]quinolin-3-yl]ethanone;methane
CID 161417725
1-[4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]-6-pyrimidin-5-yl-1,5-naphthyridin-3-yl]ethanone
CID 141407148
2-chloro-4-[8-[[4-(dimethylamino)cyclohexyl]amino]-1,5-naphthyridin-2-yl]-6-fluorophenol
CID 141407159
1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-(pyridin-3-ylamino)-1,5-naphthyridin-3-yl]ethanone
CID 141407143
1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]-1,5-naphthyridin-3-yl]ethanone
CID 136927299
1-[4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]-6-(4-methoxyphenyl)-1,5-naphthyridin-3-yl]ethanone
CID 71666639
tert-butyl N-[4-[[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-3-(cyclopropanecarbonyl)quinolin-4-yl]amino]cyclohexyl]carbamate
CID 86692904
1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[4-(pyrrolidin-1-ylmethyl)anilino]-1,5-naphthyridin-3-yl]ethanone;methane
CID 157117379

Frequently Asked Questions

What is the IUPAC name of [1-[[4-[[3-acetyl-6-(3-chloro-5-fluoro-4-hydroxyphenyl)-1,5-naphthyridin-4-yl]amino]cyclohexyl]amino]-1-oxopropan-2-yl]carbamic acid?
The IUPAC name of [1-[[4-[[3-acetyl-6-(3-chloro-5-fluoro-4-hydroxyphenyl)-1,5-naphthyridin-4-yl]amino]cyclohexyl]amino]-1-oxopropan-2-yl]carbamic acid (CID 136927340) is [1-[[4-[[3-acetyl-6-(3-chloro-5-fluoro-4-hydroxyphenyl)-1,5-naphthyridin-4-yl]amino]cyclohexyl]amino]-1-oxopropan-2-yl]carbamic acid.
What is the SMILES notation for [1-[[4-[[3-acetyl-6-(3-chloro-5-fluoro-4-hydroxyphenyl)-1,5-naphthyridin-4-yl]amino]cyclohexyl]amino]-1-oxopropan-2-yl]carbamic acid?
The canonical SMILES for [1-[[4-[[3-acetyl-6-(3-chloro-5-fluoro-4-hydroxyphenyl)-1,5-naphthyridin-4-yl]amino]cyclohexyl]amino]-1-oxopropan-2-yl]carbamic acid is CC(=O)c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)nc2c1NC1CCC(NC(=O)C(C)NC(=O)O)CC1.
What is the InChIKey of [1-[[4-[[3-acetyl-6-(3-chloro-5-fluoro-4-hydroxyphenyl)-1,5-naphthyridin-4-yl]amino]cyclohexyl]amino]-1-oxopropan-2-yl]carbamic acid?
The InChIKey is CBDXADJKXQLTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClFN5O5/c1-12(30-26(37)38)25(36)32-16-5-3-15(4-6-16)31-22-17(13(2)34)11-29-21-8-7-20(33-23(21)22)14-9-18(27)24(35)19(28)10-14/h7-12,15-16,30,35H,3-6H2,1-2H3,(H,29,31)(H,32,36)(H,37,38).
What are the key properties of [1-[[4-[[3-acetyl-6-(3-chloro-5-fluoro-4-hydroxyphenyl)-1,5-naphthyridin-4-yl]amino]cyclohexyl]amino]-1-oxopropan-2-yl]carbamic acid?
[1-[[4-[[3-acetyl-6-(3-chloro-5-fluoro-4-hydroxyphenyl)-1,5-naphthyridin-4-yl]amino]cyclohexyl]amino]-1-oxopropan-2-yl]carbamic acid has a molecular weight of 543.98 g/mol, XLogP of 4.49, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-[[3-acetyl-6-(3-chloro-5-fluoro-4-hydroxyphenyl)-1,5-naphthyridin-4-yl]amino]cyclohexyl]amino]-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 136927340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).