6-(2-methoxypyrimidin-5-yl)-8-[4-piperidin-4-yl-3-(trifluoromethyl)anilino]-2H-2,7-naphthyridin-1-one

C25H23F3N6O2 — CID 58094475

IUPAC6-(2-methoxypyrimidin-5-yl)-8-[4-piperidin-4-yl-3-(trifluoromethyl)anilino]-2H-2,7-naphthyridin-1-one
SMILESCOc1ncc(-c2cc3cc[nH]c(=O)c3c(Nc3ccc(C4CCNCC4)c(C(F)(F)F)c3)n2)cn1
InChIInChI=1S/C25H23F3N6O2/c1-36-24-31-12-16(13-32-24)20-10-15-6-9-30-23(35)21(15)22(34-20)33-17-2-3-18(14-4-7-29-8-5-14)19(11-17)25(26,27)28/h2-3,6,9-14,29H,4-5,7-8H2,1H3,(H,30,35)(H,33,34)
InChIKeyMLLCBJKZZMNMCA-UHFFFAOYSA-N
MW496.49 g/mol
LogP4.62
Rot. Bonds5

About 6-(2-methoxypyrimidin-5-yl)-8-[4-piperidin-4-yl-3-(trifluoromethyl)anilino]-2H-2,7-naphthyridin-1-one

6-(2-methoxypyrimidin-5-yl)-8-[4-piperidin-4-yl-3-(trifluoromethyl)anilino]-2H-2,7-naphthyridin-1-one (PubChem CID 58094475) has the molecular formula C25H23F3N6O2 and a molecular weight of 496.49 g/mol. Its IUPAC name is 6-(2-methoxypyrimidin-5-yl)-8-[4-piperidin-4-yl-3-(trifluoromethyl)anilino]-2H-2,7-naphthyridin-1-one.

Molecular Properties

Compound Name6-(2-methoxypyrimidin-5-yl)-8-[4-piperidin-4-yl-3-(trifluoromethyl)anilino]-2H-2,7-naphthyridin-1-one
PubChem CID58094475
Molecular FormulaC25H23F3N6O2
Molecular Weight496.49 g/mol
Exact Mass496.18
IUPAC Name6-(2-methoxypyrimidin-5-yl)-8-[4-piperidin-4-yl-3-(trifluoromethyl)anilino]-2H-2,7-naphthyridin-1-one
SMILESCOc1ncc(-c2cc3cc[nH]c(=O)c3c(Nc3ccc(C4CCNCC4)c(C(F)(F)F)c3)n2)cn1
InChIInChI=1S/C25H23F3N6O2/c1-36-24-31-12-16(13-32-24)20-10-15-6-9-30-23(35)21(15)22(34-20)33-17-2-3-18(14-4-7-29-8-5-14)19(11-17)25(26,27)28/h2-3,6,9-14,29H,4-5,7-8H2,1H3,(H,30,35)(H,33,34)
InChIKeyMLLCBJKZZMNMCA-UHFFFAOYSA-N
XLogP4.62
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.49
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(2-methoxypyrimidin-5-yl)-8-[4-piperidin-4-yl-3-(trifluoromethyl)anilino]-2H-2,7-naphthyridin-1-one?
The IUPAC name of 6-(2-methoxypyrimidin-5-yl)-8-[4-piperidin-4-yl-3-(trifluoromethyl)anilino]-2H-2,7-naphthyridin-1-one (CID 58094475) is 6-(2-methoxypyrimidin-5-yl)-8-[4-piperidin-4-yl-3-(trifluoromethyl)anilino]-2H-2,7-naphthyridin-1-one.
What is the SMILES notation for 6-(2-methoxypyrimidin-5-yl)-8-[4-piperidin-4-yl-3-(trifluoromethyl)anilino]-2H-2,7-naphthyridin-1-one?
The canonical SMILES for 6-(2-methoxypyrimidin-5-yl)-8-[4-piperidin-4-yl-3-(trifluoromethyl)anilino]-2H-2,7-naphthyridin-1-one is COc1ncc(-c2cc3cc[nH]c(=O)c3c(Nc3ccc(C4CCNCC4)c(C(F)(F)F)c3)n2)cn1.
What is the InChIKey of 6-(2-methoxypyrimidin-5-yl)-8-[4-piperidin-4-yl-3-(trifluoromethyl)anilino]-2H-2,7-naphthyridin-1-one?
The InChIKey is MLLCBJKZZMNMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N6O2/c1-36-24-31-12-16(13-32-24)20-10-15-6-9-30-23(35)21(15)22(34-20)33-17-2-3-18(14-4-7-29-8-5-14)19(11-17)25(26,27)28/h2-3,6,9-14,29H,4-5,7-8H2,1H3,(H,30,35)(H,33,34).
What are the key properties of 6-(2-methoxypyrimidin-5-yl)-8-[4-piperidin-4-yl-3-(trifluoromethyl)anilino]-2H-2,7-naphthyridin-1-one?
6-(2-methoxypyrimidin-5-yl)-8-[4-piperidin-4-yl-3-(trifluoromethyl)anilino]-2H-2,7-naphthyridin-1-one has a molecular weight of 496.49 g/mol, XLogP of 4.62, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methoxypyrimidin-5-yl)-8-[4-piperidin-4-yl-3-(trifluoromethyl)anilino]-2H-2,7-naphthyridin-1-one is sourced from PubChem (CID 58094475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).