6-(6-methyl-2-pyridinyl)-8-[4-[1-(3,3,3-trifluoro-2-hydroxypropyl)piperidin-4-yl]anilino]-2H-2,7-naphthyridin-1-one

C28H28F3N5O2 — CID 66887560

About 6-(6-methyl-2-pyridinyl)-8-[4-[1-(3,3,3-trifluoro-2-hydroxypropyl)piperidin-4-yl]anilino]-2H-2,7-naphthyridin-1-one

6-(6-methyl-2-pyridinyl)-8-[4-[1-(3,3,3-trifluoro-2-hydroxypropyl)piperidin-4-yl]anilino]-2H-2,7-naphthyridin-1-one (PubChem CID 66887560) has the molecular formula C28H28F3N5O2 and a molecular weight of 523.56 g/mol. Its IUPAC name is 6-(6-methyl-2-pyridinyl)-8-[4-[1-(3,3,3-trifluoro-2-hydroxypropyl)piperidin-4-yl]anilino]-2H-2,7-naphthyridin-1-one.

Molecular Properties

• Compound Name: 6-(6-methyl-2-pyridinyl)-8-[4-[1-(3,3,3-trifluoro-2-hydroxypropyl)piperidin-4-yl]anilino]-2H-2,7-naphthyridin-1-one
• PubChem CID: 66887560
• Molecular Formula: C28H28F3N5O2
• Molecular Weight: 523.56 g/mol
• Exact Mass: 523.22
• IUPAC Name: 6-(6-methyl-2-pyridinyl)-8-[4-[1-(3,3,3-trifluoro-2-hydroxypropyl)piperidin-4-yl]anilino]-2H-2,7-naphthyridin-1-one
• SMILES: Cc1cccc(-c2cc3cc[nH]c(=O)c3c(Nc3ccc(C4CCN(CC(O)C(F)(F)F)CC4)cc3)n2)n1
• InChI: InChI=1S/C28H28F3N5O2/c1-17-3-2-4-22(33-17)23-15-20-9-12-32-27(38)25(20)26(35-23)34-21-7-5-18(6-8-21)19-10-13-36(14-11-19)16-24(37)28(29,30)31/h2-9,12,15,19,24,37H,10-11,13-14,16H2,1H3,(H,32,38)(H,34,35)
• InChIKey: MNVAYXNEPYCTHU-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 94.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.56
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-(6-methyl-2-pyridinyl)-8-[4-[1-(3,3,3-trifluoro-2-hydroxypropyl)piperidin-4-yl]anilino]-2H-2,7-naphthyridin-1-one?

The IUPAC name of 6-(6-methyl-2-pyridinyl)-8-[4-[1-(3,3,3-trifluoro-2-hydroxypropyl)piperidin-4-yl]anilino]-2H-2,7-naphthyridin-1-one (CID 66887560) is 6-(6-methyl-2-pyridinyl)-8-[4-[1-(3,3,3-trifluoro-2-hydroxypropyl)piperidin-4-yl]anilino]-2H-2,7-naphthyridin-1-one.

What is the SMILES notation for 6-(6-methyl-2-pyridinyl)-8-[4-[1-(3,3,3-trifluoro-2-hydroxypropyl)piperidin-4-yl]anilino]-2H-2,7-naphthyridin-1-one?

The canonical SMILES for 6-(6-methyl-2-pyridinyl)-8-[4-[1-(3,3,3-trifluoro-2-hydroxypropyl)piperidin-4-yl]anilino]-2H-2,7-naphthyridin-1-one is Cc1cccc(-c2cc3cc[nH]c(=O)c3c(Nc3ccc(C4CCN(CC(O)C(F)(F)F)CC4)cc3)n2)n1.

What is the InChIKey of 6-(6-methyl-2-pyridinyl)-8-[4-[1-(3,3,3-trifluoro-2-hydroxypropyl)piperidin-4-yl]anilino]-2H-2,7-naphthyridin-1-one?

The InChIKey is MNVAYXNEPYCTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N5O2/c1-17-3-2-4-22(33-17)23-15-20-9-12-32-27(38)25(20)26(35-23)34-21-7-5-18(6-8-21)19-10-13-36(14-11-19)16-24(37)28(29,30)31/h2-9,12,15,19,24,37H,10-11,13-14,16H2,1H3,(H,32,38)(H,34,35).

What are the key properties of 6-(6-methyl-2-pyridinyl)-8-[4-[1-(3,3,3-trifluoro-2-hydroxypropyl)piperidin-4-yl]anilino]-2H-2,7-naphthyridin-1-one?

6-(6-methyl-2-pyridinyl)-8-[4-[1-(3,3,3-trifluoro-2-hydroxypropyl)piperidin-4-yl]anilino]-2H-2,7-naphthyridin-1-one has a molecular weight of 523.56 g/mol, XLogP of 5.14, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(6-methyl-2-pyridinyl)-8-[4-[1-(3,3,3-trifluoro-2-hydroxypropyl)piperidin-4-yl]anilino]-2H-2,7-naphthyridin-1-one is sourced from PubChem (CID 66887560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).