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

C22H25F3N5O5+ — CID 118039031

IUPAC1-[5-cyano-4-(2-methoxyethoxy)-2-pyridinyl]-7-(dimethoxymethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide
SMILESCOCCOc1cc([N+]2(C(N)=O)CCCc3cc(C(F)(F)F)c(C(OC)OC)nc32)ncc1C#N
InChIInChI=1S/C22H24F3N5O5/c1-32-7-8-35-16-10-17(28-12-14(16)11-26)30(21(27)31)6-4-5-13-9-15(22(23,24)25)18(29-19(13)30)20(33-2)34-3/h9-10,12,20H,4-8H2,1-3H3,(H-,27,31)/p+1
InChIKeyJXLUQWUZQQKAOA-UHFFFAOYSA-O
MW496.47 g/mol
LogP3.35
Rot. Bonds8

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

1-[5-cyano-4-(2-methoxyethoxy)-2-pyridinyl]-7-(dimethoxymethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide (PubChem CID 118039031) has the molecular formula C22H25F3N5O5+ and a molecular weight of 496.47 g/mol. Its IUPAC name is 1-[5-cyano-4-(2-methoxyethoxy)-2-pyridinyl]-7-(dimethoxymethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide.

Molecular Properties

Compound Name1-[5-cyano-4-(2-methoxyethoxy)-2-pyridinyl]-7-(dimethoxymethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide
PubChem CID118039031
Molecular FormulaC22H25F3N5O5+
Molecular Weight496.47 g/mol
Exact Mass496.18
IUPAC Name1-[5-cyano-4-(2-methoxyethoxy)-2-pyridinyl]-7-(dimethoxymethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide
SMILESCOCCOc1cc([N+]2(C(N)=O)CCCc3cc(C(F)(F)F)c(C(OC)OC)nc32)ncc1C#N
InChIInChI=1S/C22H24F3N5O5/c1-32-7-8-35-16-10-17(28-12-14(16)11-26)30(21(27)31)6-4-5-13-9-15(22(23,24)25)18(29-19(13)30)20(33-2)34-3/h9-10,12,20H,4-8H2,1-3H3,(H-,27,31)/p+1
InChIKeyJXLUQWUZQQKAOA-UHFFFAOYSA-O
XLogP3.35
TPSA129.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.47
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-4-(2-methoxyethoxy)-2-pyridinyl]-7-(dimethoxymethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide?
The IUPAC name of 1-[5-cyano-4-(2-methoxyethoxy)-2-pyridinyl]-7-(dimethoxymethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide (CID 118039031) is 1-[5-cyano-4-(2-methoxyethoxy)-2-pyridinyl]-7-(dimethoxymethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide.
What is the SMILES notation for 1-[5-cyano-4-(2-methoxyethoxy)-2-pyridinyl]-7-(dimethoxymethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide?
The canonical SMILES for 1-[5-cyano-4-(2-methoxyethoxy)-2-pyridinyl]-7-(dimethoxymethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide is COCCOc1cc([N+]2(C(N)=O)CCCc3cc(C(F)(F)F)c(C(OC)OC)nc32)ncc1C#N.
What is the InChIKey of 1-[5-cyano-4-(2-methoxyethoxy)-2-pyridinyl]-7-(dimethoxymethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide?
The InChIKey is JXLUQWUZQQKAOA-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H24F3N5O5/c1-32-7-8-35-16-10-17(28-12-14(16)11-26)30(21(27)31)6-4-5-13-9-15(22(23,24)25)18(29-19(13)30)20(33-2)34-3/h9-10,12,20H,4-8H2,1-3H3,(H-,27,31)/p+1.
What are the key properties of 1-[5-cyano-4-(2-methoxyethoxy)-2-pyridinyl]-7-(dimethoxymethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide?
1-[5-cyano-4-(2-methoxyethoxy)-2-pyridinyl]-7-(dimethoxymethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide has a molecular weight of 496.47 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-cyano-4-(2-methoxyethoxy)-2-pyridinyl]-7-(dimethoxymethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide is sourced from PubChem (CID 118039031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).