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

C21H18Cl3F2N3O2 — CID 139385498

IUPAC7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(3,3-difluorocyclopentyl)-2,6-naphthyridin-1-amine
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(Cl)cc3c(NC3CCC(F)(F)C3)n2)c1Cl
InChIInChI=1S/C21H18Cl3F2N3O2/c1-30-14-7-15(31-2)19(24)17(18(14)23)13-5-10-9-27-16(22)6-12(10)20(29-13)28-11-3-4-21(25,26)8-11/h5-7,9,11H,3-4,8H2,1-2H3,(H,28,29)
InChIKeySAONDHHYMBSMFY-UHFFFAOYSA-N
MW488.75 g/mol
LogP6.87
Rot. Bonds5

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

7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(3,3-difluorocyclopentyl)-2,6-naphthyridin-1-amine (PubChem CID 139385498) has the molecular formula C21H18Cl3F2N3O2 and a molecular weight of 488.75 g/mol. Its IUPAC name is 7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(3,3-difluorocyclopentyl)-2,6-naphthyridin-1-amine.

Molecular Properties

Compound Name7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(3,3-difluorocyclopentyl)-2,6-naphthyridin-1-amine
PubChem CID139385498
Molecular FormulaC21H18Cl3F2N3O2
Molecular Weight488.75 g/mol
Exact Mass487.04
IUPAC Name7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(3,3-difluorocyclopentyl)-2,6-naphthyridin-1-amine
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(Cl)cc3c(NC3CCC(F)(F)C3)n2)c1Cl
InChIInChI=1S/C21H18Cl3F2N3O2/c1-30-14-7-15(31-2)19(24)17(18(14)23)13-5-10-9-27-16(22)6-12(10)20(29-13)28-11-3-4-21(25,26)8-11/h5-7,9,11H,3-4,8H2,1-2H3,(H,28,29)
InChIKeySAONDHHYMBSMFY-UHFFFAOYSA-N
XLogP6.87
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.75
LogP ≤ 56.87
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-difluorocyclopentyl)-2,6-naphthyridin-1-amine?
The IUPAC name of 7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(3,3-difluorocyclopentyl)-2,6-naphthyridin-1-amine (CID 139385498) is 7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(3,3-difluorocyclopentyl)-2,6-naphthyridin-1-amine.
What is the SMILES notation for 7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(3,3-difluorocyclopentyl)-2,6-naphthyridin-1-amine?
The canonical SMILES for 7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(3,3-difluorocyclopentyl)-2,6-naphthyridin-1-amine is COc1cc(OC)c(Cl)c(-c2cc3cnc(Cl)cc3c(NC3CCC(F)(F)C3)n2)c1Cl.
What is the InChIKey of 7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(3,3-difluorocyclopentyl)-2,6-naphthyridin-1-amine?
The InChIKey is SAONDHHYMBSMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl3F2N3O2/c1-30-14-7-15(31-2)19(24)17(18(14)23)13-5-10-9-27-16(22)6-12(10)20(29-13)28-11-3-4-21(25,26)8-11/h5-7,9,11H,3-4,8H2,1-2H3,(H,28,29).
What are the key properties of 7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(3,3-difluorocyclopentyl)-2,6-naphthyridin-1-amine?
7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(3,3-difluorocyclopentyl)-2,6-naphthyridin-1-amine has a molecular weight of 488.75 g/mol, XLogP of 6.87, 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-difluorocyclopentyl)-2,6-naphthyridin-1-amine is sourced from PubChem (CID 139385498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).