3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-N-(2,2,2-trifluoroethyl)-2,6-naphthyridine-1,7-diamine

C18H15Cl2F3N4O2 — CID 135181096

IUPAC3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-N-(2,2,2-trifluoroethyl)-2,6-naphthyridine-1,7-diamine
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(N)cc3c(NCC(F)(F)F)n2)c1Cl
InChIInChI=1S/C18H15Cl2F3N4O2/c1-28-11-5-12(29-2)16(20)14(15(11)19)10-3-8-6-25-13(24)4-9(8)17(27-10)26-7-18(21,22)23/h3-6H,7H2,1-2H3,(H2,24,25)(H,26,27)
InChIKeyAZBJZEKTEAWGII-UHFFFAOYSA-N
MW447.24 g/mol
LogP5.18
Rot. Bonds5

About 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-N-(2,2,2-trifluoroethyl)-2,6-naphthyridine-1,7-diamine

3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-N-(2,2,2-trifluoroethyl)-2,6-naphthyridine-1,7-diamine (PubChem CID 135181096) has the molecular formula C18H15Cl2F3N4O2 and a molecular weight of 447.24 g/mol. Its IUPAC name is 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-N-(2,2,2-trifluoroethyl)-2,6-naphthyridine-1,7-diamine.

Molecular Properties

Compound Name3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-N-(2,2,2-trifluoroethyl)-2,6-naphthyridine-1,7-diamine
PubChem CID135181096
Molecular FormulaC18H15Cl2F3N4O2
Molecular Weight447.24 g/mol
Exact Mass446.05
IUPAC Name3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-N-(2,2,2-trifluoroethyl)-2,6-naphthyridine-1,7-diamine
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(N)cc3c(NCC(F)(F)F)n2)c1Cl
InChIInChI=1S/C18H15Cl2F3N4O2/c1-28-11-5-12(29-2)16(20)14(15(11)19)10-3-8-6-25-13(24)4-9(8)17(27-10)26-7-18(21,22)23/h3-6H,7H2,1-2H3,(H2,24,25)(H,26,27)
InChIKeyAZBJZEKTEAWGII-UHFFFAOYSA-N
XLogP5.18
TPSA82.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.24
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-N-(2,2,2-trifluoroethyl)-2,6-naphthyridine-1,7-diamine?
The IUPAC name of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-N-(2,2,2-trifluoroethyl)-2,6-naphthyridine-1,7-diamine (CID 135181096) is 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-N-(2,2,2-trifluoroethyl)-2,6-naphthyridine-1,7-diamine.
What is the SMILES notation for 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-N-(2,2,2-trifluoroethyl)-2,6-naphthyridine-1,7-diamine?
The canonical SMILES for 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-N-(2,2,2-trifluoroethyl)-2,6-naphthyridine-1,7-diamine is COc1cc(OC)c(Cl)c(-c2cc3cnc(N)cc3c(NCC(F)(F)F)n2)c1Cl.
What is the InChIKey of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-N-(2,2,2-trifluoroethyl)-2,6-naphthyridine-1,7-diamine?
The InChIKey is AZBJZEKTEAWGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2F3N4O2/c1-28-11-5-12(29-2)16(20)14(15(11)19)10-3-8-6-25-13(24)4-9(8)17(27-10)26-7-18(21,22)23/h3-6H,7H2,1-2H3,(H2,24,25)(H,26,27).
What are the key properties of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-N-(2,2,2-trifluoroethyl)-2,6-naphthyridine-1,7-diamine?
3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-N-(2,2,2-trifluoroethyl)-2,6-naphthyridine-1,7-diamine has a molecular weight of 447.24 g/mol, XLogP of 5.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-N-(2,2,2-trifluoroethyl)-2,6-naphthyridine-1,7-diamine is sourced from PubChem (CID 135181096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).