3-[3-fluoro-4-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]phenyl]-1-methylpyridin-2-one

C28H30FN5O2 — CID 166635647

IUPAC3-[3-fluoro-4-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]phenyl]-1-methylpyridin-2-one
SMILESCN1CCC([C@@](C)(O)c2ccc3cnc(Nc4ccc(-c5cccn(C)c5=O)cc4F)cc3n2)CC1
InChIInChI=1S/C28H30FN5O2/c1-28(36,20-10-13-33(2)14-11-20)25-9-7-19-17-30-26(16-24(19)31-25)32-23-8-6-18(15-22(23)29)21-5-4-12-34(3)27(21)35/h4-9,12,15-17,20,36H,10-11,13-14H2,1-3H3,(H,30,32)/t28-/m1/s1
InChIKeyRZDGEHGGZJUCEA-MUUNZHRXSA-N
MW487.58 g/mol
LogP4.43
Rot. Bonds5

About 3-[3-fluoro-4-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]phenyl]-1-methylpyridin-2-one

3-[3-fluoro-4-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]phenyl]-1-methylpyridin-2-one (PubChem CID 166635647) has the molecular formula C28H30FN5O2 and a molecular weight of 487.58 g/mol. Its IUPAC name is 3-[3-fluoro-4-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]phenyl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name3-[3-fluoro-4-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]phenyl]-1-methylpyridin-2-one
PubChem CID166635647
Molecular FormulaC28H30FN5O2
Molecular Weight487.58 g/mol
Exact Mass487.24
IUPAC Name3-[3-fluoro-4-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]phenyl]-1-methylpyridin-2-one
SMILESCN1CCC([C@@](C)(O)c2ccc3cnc(Nc4ccc(-c5cccn(C)c5=O)cc4F)cc3n2)CC1
InChIInChI=1S/C28H30FN5O2/c1-28(36,20-10-13-33(2)14-11-20)25-9-7-19-17-30-26(16-24(19)31-25)32-23-8-6-18(15-22(23)29)21-5-4-12-34(3)27(21)35/h4-9,12,15-17,20,36H,10-11,13-14H2,1-3H3,(H,30,32)/t28-/m1/s1
InChIKeyRZDGEHGGZJUCEA-MUUNZHRXSA-N
XLogP4.43
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]phenyl]-1-methylpyridin-2-one?
The IUPAC name of 3-[3-fluoro-4-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]phenyl]-1-methylpyridin-2-one (CID 166635647) is 3-[3-fluoro-4-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]phenyl]-1-methylpyridin-2-one.
What is the SMILES notation for 3-[3-fluoro-4-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]phenyl]-1-methylpyridin-2-one?
The canonical SMILES for 3-[3-fluoro-4-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]phenyl]-1-methylpyridin-2-one is CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4ccc(-c5cccn(C)c5=O)cc4F)cc3n2)CC1.
What is the InChIKey of 3-[3-fluoro-4-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]phenyl]-1-methylpyridin-2-one?
The InChIKey is RZDGEHGGZJUCEA-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H30FN5O2/c1-28(36,20-10-13-33(2)14-11-20)25-9-7-19-17-30-26(16-24(19)31-25)32-23-8-6-18(15-22(23)29)21-5-4-12-34(3)27(21)35/h4-9,12,15-17,20,36H,10-11,13-14H2,1-3H3,(H,30,32)/t28-/m1/s1.
What are the key properties of 3-[3-fluoro-4-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]phenyl]-1-methylpyridin-2-one?
3-[3-fluoro-4-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]phenyl]-1-methylpyridin-2-one has a molecular weight of 487.58 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]phenyl]-1-methylpyridin-2-one is sourced from PubChem (CID 166635647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).