7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(3,3-difluorocyclobutyl)-2,6-naphthyridin-1-amine

C20H16Cl3F2N3O2 — CID 139385396

IUPAC7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(3,3-difluorocyclobutyl)-2,6-naphthyridin-1-amine
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(Cl)cc3c(NC3CC(F)(F)C3)n2)c1Cl
InChIInChI=1S/C20H16Cl3F2N3O2/c1-29-13-5-14(30-2)18(23)16(17(13)22)12-3-9-8-26-15(21)4-11(9)19(28-12)27-10-6-20(24,25)7-10/h3-5,8,10H,6-7H2,1-2H3,(H,27,28)
InChIKeySQKGOBFXMHMIAK-UHFFFAOYSA-N
MW474.72 g/mol
LogP6.48
Rot. Bonds5

About 7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(3,3-difluorocyclobutyl)-2,6-naphthyridin-1-amine

7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(3,3-difluorocyclobutyl)-2,6-naphthyridin-1-amine (PubChem CID 139385396) has the molecular formula C20H16Cl3F2N3O2 and a molecular weight of 474.72 g/mol. Its IUPAC name is 7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(3,3-difluorocyclobutyl)-2,6-naphthyridin-1-amine.

Molecular Properties

Compound Name7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(3,3-difluorocyclobutyl)-2,6-naphthyridin-1-amine
PubChem CID139385396
Molecular FormulaC20H16Cl3F2N3O2
Molecular Weight474.72 g/mol
Exact Mass473.03
IUPAC Name7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(3,3-difluorocyclobutyl)-2,6-naphthyridin-1-amine
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(Cl)cc3c(NC3CC(F)(F)C3)n2)c1Cl
InChIInChI=1S/C20H16Cl3F2N3O2/c1-29-13-5-14(30-2)18(23)16(17(13)22)12-3-9-8-26-15(21)4-11(9)19(28-12)27-10-6-20(24,25)7-10/h3-5,8,10H,6-7H2,1-2H3,(H,27,28)
InChIKeySQKGOBFXMHMIAK-UHFFFAOYSA-N
XLogP6.48
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.72
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(3,3-difluorocyclobutyl)-2,6-naphthyridin-1-amine?
The IUPAC name of 7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(3,3-difluorocyclobutyl)-2,6-naphthyridin-1-amine (CID 139385396) is 7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(3,3-difluorocyclobutyl)-2,6-naphthyridin-1-amine.
What is the SMILES notation for 7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(3,3-difluorocyclobutyl)-2,6-naphthyridin-1-amine?
The canonical SMILES for 7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(3,3-difluorocyclobutyl)-2,6-naphthyridin-1-amine is COc1cc(OC)c(Cl)c(-c2cc3cnc(Cl)cc3c(NC3CC(F)(F)C3)n2)c1Cl.
What is the InChIKey of 7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(3,3-difluorocyclobutyl)-2,6-naphthyridin-1-amine?
The InChIKey is SQKGOBFXMHMIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl3F2N3O2/c1-29-13-5-14(30-2)18(23)16(17(13)22)12-3-9-8-26-15(21)4-11(9)19(28-12)27-10-6-20(24,25)7-10/h3-5,8,10H,6-7H2,1-2H3,(H,27,28).
What are the key properties of 7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(3,3-difluorocyclobutyl)-2,6-naphthyridin-1-amine?
7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(3,3-difluorocyclobutyl)-2,6-naphthyridin-1-amine has a molecular weight of 474.72 g/mol, XLogP of 6.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(3,3-difluorocyclobutyl)-2,6-naphthyridin-1-amine is sourced from PubChem (CID 139385396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).