7-chloro-3-(2-chloro-3,5-dimethoxy-6-methylphenyl)-1-(3,3-difluoropyrrolidin-1-yl)-2,6-naphthyridine

C21H19Cl2F2N3O2 — CID 135181371

IUPAC7-chloro-3-(2-chloro-3,5-dimethoxy-6-methylphenyl)-1-(3,3-difluoropyrrolidin-1-yl)-2,6-naphthyridine
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(Cl)cc3c(N3CCC(F)(F)C3)n2)c1C
InChIInChI=1S/C21H19Cl2F2N3O2/c1-11-15(29-2)8-16(30-3)19(23)18(11)14-6-12-9-26-17(22)7-13(12)20(27-14)28-5-4-21(24,25)10-28/h6-9H,4-5,10H2,1-3H3
InChIKeyDHMNKOANFUNXGG-UHFFFAOYSA-N
MW454.30 g/mol
LogP5.77
Rot. Bonds4

About 7-chloro-3-(2-chloro-3,5-dimethoxy-6-methylphenyl)-1-(3,3-difluoropyrrolidin-1-yl)-2,6-naphthyridine

7-chloro-3-(2-chloro-3,5-dimethoxy-6-methylphenyl)-1-(3,3-difluoropyrrolidin-1-yl)-2,6-naphthyridine (PubChem CID 135181371) has the molecular formula C21H19Cl2F2N3O2 and a molecular weight of 454.30 g/mol. Its IUPAC name is 7-chloro-3-(2-chloro-3,5-dimethoxy-6-methylphenyl)-1-(3,3-difluoropyrrolidin-1-yl)-2,6-naphthyridine.

Molecular Properties

Compound Name7-chloro-3-(2-chloro-3,5-dimethoxy-6-methylphenyl)-1-(3,3-difluoropyrrolidin-1-yl)-2,6-naphthyridine
PubChem CID135181371
Molecular FormulaC21H19Cl2F2N3O2
Molecular Weight454.30 g/mol
Exact Mass453.08
IUPAC Name7-chloro-3-(2-chloro-3,5-dimethoxy-6-methylphenyl)-1-(3,3-difluoropyrrolidin-1-yl)-2,6-naphthyridine
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(Cl)cc3c(N3CCC(F)(F)C3)n2)c1C
InChIInChI=1S/C21H19Cl2F2N3O2/c1-11-15(29-2)8-16(30-3)19(23)18(11)14-6-12-9-26-17(22)7-13(12)20(27-14)28-5-4-21(24,25)10-28/h6-9H,4-5,10H2,1-3H3
InChIKeyDHMNKOANFUNXGG-UHFFFAOYSA-N
XLogP5.77
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.30
LogP ≤ 55.77
H-Bond Donors ≤ 50
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-chloro-3,5-dimethoxy-6-methylphenyl)-1-(3,3-difluoropyrrolidin-1-yl)-2,6-naphthyridine?
The IUPAC name of 7-chloro-3-(2-chloro-3,5-dimethoxy-6-methylphenyl)-1-(3,3-difluoropyrrolidin-1-yl)-2,6-naphthyridine (CID 135181371) is 7-chloro-3-(2-chloro-3,5-dimethoxy-6-methylphenyl)-1-(3,3-difluoropyrrolidin-1-yl)-2,6-naphthyridine.
What is the SMILES notation for 7-chloro-3-(2-chloro-3,5-dimethoxy-6-methylphenyl)-1-(3,3-difluoropyrrolidin-1-yl)-2,6-naphthyridine?
The canonical SMILES for 7-chloro-3-(2-chloro-3,5-dimethoxy-6-methylphenyl)-1-(3,3-difluoropyrrolidin-1-yl)-2,6-naphthyridine is COc1cc(OC)c(Cl)c(-c2cc3cnc(Cl)cc3c(N3CCC(F)(F)C3)n2)c1C.
What is the InChIKey of 7-chloro-3-(2-chloro-3,5-dimethoxy-6-methylphenyl)-1-(3,3-difluoropyrrolidin-1-yl)-2,6-naphthyridine?
The InChIKey is DHMNKOANFUNXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2F2N3O2/c1-11-15(29-2)8-16(30-3)19(23)18(11)14-6-12-9-26-17(22)7-13(12)20(27-14)28-5-4-21(24,25)10-28/h6-9H,4-5,10H2,1-3H3.
What are the key properties of 7-chloro-3-(2-chloro-3,5-dimethoxy-6-methylphenyl)-1-(3,3-difluoropyrrolidin-1-yl)-2,6-naphthyridine?
7-chloro-3-(2-chloro-3,5-dimethoxy-6-methylphenyl)-1-(3,3-difluoropyrrolidin-1-yl)-2,6-naphthyridine has a molecular weight of 454.30 g/mol, XLogP of 5.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-(2-chloro-3,5-dimethoxy-6-methylphenyl)-1-(3,3-difluoropyrrolidin-1-yl)-2,6-naphthyridine is sourced from PubChem (CID 135181371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).