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

C27H30ClFN4O4 — CID 137231119

IUPACtert-butyl N-[4-[[3-acetyl-6-(3-chloro-5-fluoro-4-hydroxyphenyl)-1,5-naphthyridin-4-yl]amino]cyclohexyl]carbamate
SMILESCC(=O)c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)nc2c1NC1CCC(NC(=O)OC(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)33-24(22)23(18)31-16-5-7-17(8-6-16)32-26(36)37-27(2,3)4/h9-13,16-17,35H,5-8H2,1-4H3,(H,30,31)(H,32,36)
InChIKeyCRMDDUBNCDVHTG-UHFFFAOYSA-N
MW529.01 g/mol
LogP6.25
Rot. Bonds5

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

tert-butyl N-[4-[[3-acetyl-6-(3-chloro-5-fluoro-4-hydroxyphenyl)-1,5-naphthyridin-4-yl]amino]cyclohexyl]carbamate (PubChem CID 137231119) has the molecular formula C27H30ClFN4O4 and a molecular weight of 529.01 g/mol. Its IUPAC name is tert-butyl N-[4-[[3-acetyl-6-(3-chloro-5-fluoro-4-hydroxyphenyl)-1,5-naphthyridin-4-yl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[3-acetyl-6-(3-chloro-5-fluoro-4-hydroxyphenyl)-1,5-naphthyridin-4-yl]amino]cyclohexyl]carbamate
PubChem CID137231119
Molecular FormulaC27H30ClFN4O4
Molecular Weight529.01 g/mol
Exact Mass528.19
IUPAC Nametert-butyl N-[4-[[3-acetyl-6-(3-chloro-5-fluoro-4-hydroxyphenyl)-1,5-naphthyridin-4-yl]amino]cyclohexyl]carbamate
SMILESCC(=O)c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)nc2c1NC1CCC(NC(=O)OC(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)33-24(22)23(18)31-16-5-7-17(8-6-16)32-26(36)37-27(2,3)4/h9-13,16-17,35H,5-8H2,1-4H3,(H,30,31)(H,32,36)
InChIKeyCRMDDUBNCDVHTG-UHFFFAOYSA-N
XLogP6.25
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.01
LogP ≤ 56.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[3-acetyl-6-(3-chloro-5-fluoro-4-hydroxyphenyl)-1,5-naphthyridin-4-yl]amino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[3-acetyl-6-(3-chloro-5-fluoro-4-hydroxyphenyl)-1,5-naphthyridin-4-yl]amino]cyclohexyl]carbamate (CID 137231119) is tert-butyl N-[4-[[3-acetyl-6-(3-chloro-5-fluoro-4-hydroxyphenyl)-1,5-naphthyridin-4-yl]amino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[3-acetyl-6-(3-chloro-5-fluoro-4-hydroxyphenyl)-1,5-naphthyridin-4-yl]amino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[3-acetyl-6-(3-chloro-5-fluoro-4-hydroxyphenyl)-1,5-naphthyridin-4-yl]amino]cyclohexyl]carbamate is CC(=O)c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)nc2c1NC1CCC(NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[4-[[3-acetyl-6-(3-chloro-5-fluoro-4-hydroxyphenyl)-1,5-naphthyridin-4-yl]amino]cyclohexyl]carbamate?
The InChIKey is CRMDDUBNCDVHTG-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)33-24(22)23(18)31-16-5-7-17(8-6-16)32-26(36)37-27(2,3)4/h9-13,16-17,35H,5-8H2,1-4H3,(H,30,31)(H,32,36).
What are the key properties of tert-butyl N-[4-[[3-acetyl-6-(3-chloro-5-fluoro-4-hydroxyphenyl)-1,5-naphthyridin-4-yl]amino]cyclohexyl]carbamate?
tert-butyl N-[4-[[3-acetyl-6-(3-chloro-5-fluoro-4-hydroxyphenyl)-1,5-naphthyridin-4-yl]amino]cyclohexyl]carbamate has a molecular weight of 529.01 g/mol, XLogP of 6.25, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[3-acetyl-6-(3-chloro-5-fluoro-4-hydroxyphenyl)-1,5-naphthyridin-4-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 137231119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).