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

C27H30ClFN4O4 — CID 136927259

IUPAC[4-[[3-acetyl-6-(3-chloro-5-fluoro-4-hydroxyphenyl)-1,5-naphthyridin-4-yl]amino]cyclohexyl]-tert-butylcarbamic acid
SMILESCC(=O)c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)nc2c1NC1CCC(N(C(=O)O)C(C)(C)C)CC1
InChIInChI=1S/C27H30ClFN4O4/c1-14(34)18-13-30-22-10-9-21(15-11-19(28)25(35)20(29)12-15)32-24(22)23(18)31-16-5-7-17(8-6-16)33(26(36)37)27(2,3)4/h9-13,16-17,35H,5-8H2,1-4H3,(H,30,31)(H,36,37)
InChIKeyZQRAUHFZAYBMAD-UHFFFAOYSA-N
MW529.01 g/mol
LogP6.50
Rot. Bonds5

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

[4-[[3-acetyl-6-(3-chloro-5-fluoro-4-hydroxyphenyl)-1,5-naphthyridin-4-yl]amino]cyclohexyl]-tert-butylcarbamic acid (PubChem CID 136927259) has the molecular formula C27H30ClFN4O4 and a molecular weight of 529.01 g/mol. Its IUPAC name is [4-[[3-acetyl-6-(3-chloro-5-fluoro-4-hydroxyphenyl)-1,5-naphthyridin-4-yl]amino]cyclohexyl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[4-[[3-acetyl-6-(3-chloro-5-fluoro-4-hydroxyphenyl)-1,5-naphthyridin-4-yl]amino]cyclohexyl]-tert-butylcarbamic acid
PubChem CID136927259
Molecular FormulaC27H30ClFN4O4
Molecular Weight529.01 g/mol
Exact Mass528.19
IUPAC Name[4-[[3-acetyl-6-(3-chloro-5-fluoro-4-hydroxyphenyl)-1,5-naphthyridin-4-yl]amino]cyclohexyl]-tert-butylcarbamic acid
SMILESCC(=O)c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)nc2c1NC1CCC(N(C(=O)O)C(C)(C)C)CC1
InChIInChI=1S/C27H30ClFN4O4/c1-14(34)18-13-30-22-10-9-21(15-11-19(28)25(35)20(29)12-15)32-24(22)23(18)31-16-5-7-17(8-6-16)33(26(36)37)27(2,3)4/h9-13,16-17,35H,5-8H2,1-4H3,(H,30,31)(H,36,37)
InChIKeyZQRAUHFZAYBMAD-UHFFFAOYSA-N
XLogP6.50
TPSA115.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.01
LogP ≤ 56.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[[3-acetyl-6-(3-chloro-5-fluoro-4-hydroxyphenyl)-1,5-naphthyridin-4-yl]amino]cyclohexyl]-tert-butylcarbamic acid?
The IUPAC name of [4-[[3-acetyl-6-(3-chloro-5-fluoro-4-hydroxyphenyl)-1,5-naphthyridin-4-yl]amino]cyclohexyl]-tert-butylcarbamic acid (CID 136927259) is [4-[[3-acetyl-6-(3-chloro-5-fluoro-4-hydroxyphenyl)-1,5-naphthyridin-4-yl]amino]cyclohexyl]-tert-butylcarbamic acid.
What is the SMILES notation for [4-[[3-acetyl-6-(3-chloro-5-fluoro-4-hydroxyphenyl)-1,5-naphthyridin-4-yl]amino]cyclohexyl]-tert-butylcarbamic acid?
The canonical SMILES for [4-[[3-acetyl-6-(3-chloro-5-fluoro-4-hydroxyphenyl)-1,5-naphthyridin-4-yl]amino]cyclohexyl]-tert-butylcarbamic acid is CC(=O)c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)nc2c1NC1CCC(N(C(=O)O)C(C)(C)C)CC1.
What is the InChIKey of [4-[[3-acetyl-6-(3-chloro-5-fluoro-4-hydroxyphenyl)-1,5-naphthyridin-4-yl]amino]cyclohexyl]-tert-butylcarbamic acid?
The InChIKey is ZQRAUHFZAYBMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClFN4O4/c1-14(34)18-13-30-22-10-9-21(15-11-19(28)25(35)20(29)12-15)32-24(22)23(18)31-16-5-7-17(8-6-16)33(26(36)37)27(2,3)4/h9-13,16-17,35H,5-8H2,1-4H3,(H,30,31)(H,36,37).
What are the key properties of [4-[[3-acetyl-6-(3-chloro-5-fluoro-4-hydroxyphenyl)-1,5-naphthyridin-4-yl]amino]cyclohexyl]-tert-butylcarbamic acid?
[4-[[3-acetyl-6-(3-chloro-5-fluoro-4-hydroxyphenyl)-1,5-naphthyridin-4-yl]amino]cyclohexyl]-tert-butylcarbamic acid has a molecular weight of 529.01 g/mol, XLogP of 6.50, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-acetyl-6-(3-chloro-5-fluoro-4-hydroxyphenyl)-1,5-naphthyridin-4-yl]amino]cyclohexyl]-tert-butylcarbamic acid is sourced from PubChem (CID 136927259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).