2-(methoxymethyl)-N-(4-propylsulfonylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-1,8-naphthyridin-4-amine

C25H23F3N4O3S — CID 90786913

IUPAC2-(methoxymethyl)-N-(4-propylsulfonylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-1,8-naphthyridin-4-amine
SMILESCCCS(=O)(=O)c1ccc(Nc2cc(COC)nc3nc(-c4ncccc4C(F)(F)F)ccc23)cc1
InChIInChI=1S/C25H23F3N4O3S/c1-3-13-36(33,34)18-8-6-16(7-9-18)30-22-14-17(15-35-2)31-24-19(22)10-11-21(32-24)23-20(25(26,27)28)5-4-12-29-23/h4-12,14H,3,13,15H2,1-2H3,(H,30,31,32)
InChIKeyBDIVOVXIIRWOAD-UHFFFAOYSA-N
MW516.55 g/mol
LogP5.78
Rot. Bonds8

About 2-(methoxymethyl)-N-(4-propylsulfonylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-1,8-naphthyridin-4-amine

2-(methoxymethyl)-N-(4-propylsulfonylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-1,8-naphthyridin-4-amine (PubChem CID 90786913) has the molecular formula C25H23F3N4O3S and a molecular weight of 516.55 g/mol. Its IUPAC name is 2-(methoxymethyl)-N-(4-propylsulfonylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-1,8-naphthyridin-4-amine.

Molecular Properties

Compound Name2-(methoxymethyl)-N-(4-propylsulfonylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-1,8-naphthyridin-4-amine
PubChem CID90786913
Molecular FormulaC25H23F3N4O3S
Molecular Weight516.55 g/mol
Exact Mass516.14
IUPAC Name2-(methoxymethyl)-N-(4-propylsulfonylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-1,8-naphthyridin-4-amine
SMILESCCCS(=O)(=O)c1ccc(Nc2cc(COC)nc3nc(-c4ncccc4C(F)(F)F)ccc23)cc1
InChIInChI=1S/C25H23F3N4O3S/c1-3-13-36(33,34)18-8-6-16(7-9-18)30-22-14-17(15-35-2)31-24-19(22)10-11-21(32-24)23-20(25(26,27)28)5-4-12-29-23/h4-12,14H,3,13,15H2,1-2H3,(H,30,31,32)
InChIKeyBDIVOVXIIRWOAD-UHFFFAOYSA-N
XLogP5.78
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.55
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(methoxymethyl)-N-(4-propylsulfonylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-1,8-naphthyridin-4-amine?
The IUPAC name of 2-(methoxymethyl)-N-(4-propylsulfonylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-1,8-naphthyridin-4-amine (CID 90786913) is 2-(methoxymethyl)-N-(4-propylsulfonylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-1,8-naphthyridin-4-amine.
What is the SMILES notation for 2-(methoxymethyl)-N-(4-propylsulfonylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-1,8-naphthyridin-4-amine?
The canonical SMILES for 2-(methoxymethyl)-N-(4-propylsulfonylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-1,8-naphthyridin-4-amine is CCCS(=O)(=O)c1ccc(Nc2cc(COC)nc3nc(-c4ncccc4C(F)(F)F)ccc23)cc1.
What is the InChIKey of 2-(methoxymethyl)-N-(4-propylsulfonylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-1,8-naphthyridin-4-amine?
The InChIKey is BDIVOVXIIRWOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4O3S/c1-3-13-36(33,34)18-8-6-16(7-9-18)30-22-14-17(15-35-2)31-24-19(22)10-11-21(32-24)23-20(25(26,27)28)5-4-12-29-23/h4-12,14H,3,13,15H2,1-2H3,(H,30,31,32).
What are the key properties of 2-(methoxymethyl)-N-(4-propylsulfonylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-1,8-naphthyridin-4-amine?
2-(methoxymethyl)-N-(4-propylsulfonylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-1,8-naphthyridin-4-amine has a molecular weight of 516.55 g/mol, XLogP of 5.78, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methoxymethyl)-N-(4-propylsulfonylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-1,8-naphthyridin-4-amine is sourced from PubChem (CID 90786913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).