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

C22H22ClF2N3O2 — CID 135181035

IUPAC3-(2-chloro-3,5-dimethoxy-6-methylphenyl)-1-(3,3-difluoropyrrolidin-1-yl)-7-methyl-2,6-naphthyridine
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(C)cc3c(N3CCC(F)(F)C3)n2)c1C
InChIInChI=1S/C22H22ClF2N3O2/c1-12-7-15-14(10-26-12)8-16(27-21(15)28-6-5-22(24,25)11-28)19-13(2)17(29-3)9-18(30-4)20(19)23/h7-10H,5-6,11H2,1-4H3
InChIKeyAMSIHEFAJBWJIT-UHFFFAOYSA-N
MW433.89 g/mol
LogP5.43
Rot. Bonds4

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

3-(2-chloro-3,5-dimethoxy-6-methylphenyl)-1-(3,3-difluoropyrrolidin-1-yl)-7-methyl-2,6-naphthyridine (PubChem CID 135181035) has the molecular formula C22H22ClF2N3O2 and a molecular weight of 433.89 g/mol. Its IUPAC name is 3-(2-chloro-3,5-dimethoxy-6-methylphenyl)-1-(3,3-difluoropyrrolidin-1-yl)-7-methyl-2,6-naphthyridine.

Molecular Properties

Compound Name3-(2-chloro-3,5-dimethoxy-6-methylphenyl)-1-(3,3-difluoropyrrolidin-1-yl)-7-methyl-2,6-naphthyridine
PubChem CID135181035
Molecular FormulaC22H22ClF2N3O2
Molecular Weight433.89 g/mol
Exact Mass433.14
IUPAC Name3-(2-chloro-3,5-dimethoxy-6-methylphenyl)-1-(3,3-difluoropyrrolidin-1-yl)-7-methyl-2,6-naphthyridine
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(C)cc3c(N3CCC(F)(F)C3)n2)c1C
InChIInChI=1S/C22H22ClF2N3O2/c1-12-7-15-14(10-26-12)8-16(27-21(15)28-6-5-22(24,25)11-28)19-13(2)17(29-3)9-18(30-4)20(19)23/h7-10H,5-6,11H2,1-4H3
InChIKeyAMSIHEFAJBWJIT-UHFFFAOYSA-N
XLogP5.43
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.89
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-3,5-dimethoxy-6-methylphenyl)-1-(3,3-difluoropyrrolidin-1-yl)-7-methyl-2,6-naphthyridine?
The IUPAC name of 3-(2-chloro-3,5-dimethoxy-6-methylphenyl)-1-(3,3-difluoropyrrolidin-1-yl)-7-methyl-2,6-naphthyridine (CID 135181035) is 3-(2-chloro-3,5-dimethoxy-6-methylphenyl)-1-(3,3-difluoropyrrolidin-1-yl)-7-methyl-2,6-naphthyridine.
What is the SMILES notation for 3-(2-chloro-3,5-dimethoxy-6-methylphenyl)-1-(3,3-difluoropyrrolidin-1-yl)-7-methyl-2,6-naphthyridine?
The canonical SMILES for 3-(2-chloro-3,5-dimethoxy-6-methylphenyl)-1-(3,3-difluoropyrrolidin-1-yl)-7-methyl-2,6-naphthyridine is COc1cc(OC)c(Cl)c(-c2cc3cnc(C)cc3c(N3CCC(F)(F)C3)n2)c1C.
What is the InChIKey of 3-(2-chloro-3,5-dimethoxy-6-methylphenyl)-1-(3,3-difluoropyrrolidin-1-yl)-7-methyl-2,6-naphthyridine?
The InChIKey is AMSIHEFAJBWJIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF2N3O2/c1-12-7-15-14(10-26-12)8-16(27-21(15)28-6-5-22(24,25)11-28)19-13(2)17(29-3)9-18(30-4)20(19)23/h7-10H,5-6,11H2,1-4H3.
What are the key properties of 3-(2-chloro-3,5-dimethoxy-6-methylphenyl)-1-(3,3-difluoropyrrolidin-1-yl)-7-methyl-2,6-naphthyridine?
3-(2-chloro-3,5-dimethoxy-6-methylphenyl)-1-(3,3-difluoropyrrolidin-1-yl)-7-methyl-2,6-naphthyridine has a molecular weight of 433.89 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-3,5-dimethoxy-6-methylphenyl)-1-(3,3-difluoropyrrolidin-1-yl)-7-methyl-2,6-naphthyridine is sourced from PubChem (CID 135181035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).