1-(5-cyano-2-pyridinyl)-6-(difluoromethyl)-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide

C19H20F2N5O3+ — CID 118038532

IUPAC1-(5-cyano-2-pyridinyl)-6-(difluoromethyl)-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide
SMILESCOC(OC)c1nc2c(cc1C(F)F)CCC[N+]2(C(N)=O)c1ccc(C#N)cn1
InChIInChI=1S/C19H19F2N5O3/c1-28-18(29-2)15-13(16(20)21)8-12-4-3-7-26(19(23)27,17(12)25-15)14-6-5-11(9-22)10-24-14/h5-6,8,10,16,18H,3-4,7H2,1-2H3,(H-,23,27)/p+1
InChIKeyRXQGAINHMADDJG-UHFFFAOYSA-O
MW404.40 g/mol
LogP3.24
Rot. Bonds5

About 1-(5-cyano-2-pyridinyl)-6-(difluoromethyl)-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide

1-(5-cyano-2-pyridinyl)-6-(difluoromethyl)-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide (PubChem CID 118038532) has the molecular formula C19H20F2N5O3+ and a molecular weight of 404.40 g/mol. Its IUPAC name is 1-(5-cyano-2-pyridinyl)-6-(difluoromethyl)-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide.

Molecular Properties

Compound Name1-(5-cyano-2-pyridinyl)-6-(difluoromethyl)-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide
PubChem CID118038532
Molecular FormulaC19H20F2N5O3+
Molecular Weight404.40 g/mol
Exact Mass404.15
IUPAC Name1-(5-cyano-2-pyridinyl)-6-(difluoromethyl)-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide
SMILESCOC(OC)c1nc2c(cc1C(F)F)CCC[N+]2(C(N)=O)c1ccc(C#N)cn1
InChIInChI=1S/C19H19F2N5O3/c1-28-18(29-2)15-13(16(20)21)8-12-4-3-7-26(19(23)27,17(12)25-15)14-6-5-11(9-22)10-24-14/h5-6,8,10,16,18H,3-4,7H2,1-2H3,(H-,23,27)/p+1
InChIKeyRXQGAINHMADDJG-UHFFFAOYSA-O
XLogP3.24
TPSA111.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-cyano-2-pyridinyl)-6-(difluoromethyl)-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide?
The IUPAC name of 1-(5-cyano-2-pyridinyl)-6-(difluoromethyl)-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide (CID 118038532) is 1-(5-cyano-2-pyridinyl)-6-(difluoromethyl)-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide.
What is the SMILES notation for 1-(5-cyano-2-pyridinyl)-6-(difluoromethyl)-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide?
The canonical SMILES for 1-(5-cyano-2-pyridinyl)-6-(difluoromethyl)-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide is COC(OC)c1nc2c(cc1C(F)F)CCC[N+]2(C(N)=O)c1ccc(C#N)cn1.
What is the InChIKey of 1-(5-cyano-2-pyridinyl)-6-(difluoromethyl)-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide?
The InChIKey is RXQGAINHMADDJG-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H19F2N5O3/c1-28-18(29-2)15-13(16(20)21)8-12-4-3-7-26(19(23)27,17(12)25-15)14-6-5-11(9-22)10-24-14/h5-6,8,10,16,18H,3-4,7H2,1-2H3,(H-,23,27)/p+1.
What are the key properties of 1-(5-cyano-2-pyridinyl)-6-(difluoromethyl)-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide?
1-(5-cyano-2-pyridinyl)-6-(difluoromethyl)-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide has a molecular weight of 404.40 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-cyano-2-pyridinyl)-6-(difluoromethyl)-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide is sourced from PubChem (CID 118038532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).