methyl 3-fluoro-4-[4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-5-oxo-6H-1,6-naphthyridin-2-yl]benzoate

C26H24FN5O4 — CID 164882465

IUPACmethyl 3-fluoro-4-[4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-5-oxo-6H-1,6-naphthyridin-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(Nc3ccc(N4CCC(O)CC4)cn3)c3c(=O)[nH]ccc3n2)c(F)c1
InChIInChI=1S/C26H24FN5O4/c1-36-26(35)15-2-4-18(19(27)12-15)21-13-22(24-20(30-21)6-9-28-25(24)34)31-23-5-3-16(14-29-23)32-10-7-17(33)8-11-32/h2-6,9,12-14,17,33H,7-8,10-11H2,1H3,(H,28,34)(H,29,30,31)
InChIKeyXWIJAGUNXCPGHZ-UHFFFAOYSA-N
MW489.51 g/mol
LogP3.62
Rot. Bonds5

About methyl 3-fluoro-4-[4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-5-oxo-6H-1,6-naphthyridin-2-yl]benzoate

methyl 3-fluoro-4-[4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-5-oxo-6H-1,6-naphthyridin-2-yl]benzoate (PubChem CID 164882465) has the molecular formula C26H24FN5O4 and a molecular weight of 489.51 g/mol. Its IUPAC name is methyl 3-fluoro-4-[4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-5-oxo-6H-1,6-naphthyridin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-fluoro-4-[4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-5-oxo-6H-1,6-naphthyridin-2-yl]benzoate
PubChem CID164882465
Molecular FormulaC26H24FN5O4
Molecular Weight489.51 g/mol
Exact Mass489.18
IUPAC Namemethyl 3-fluoro-4-[4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-5-oxo-6H-1,6-naphthyridin-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(Nc3ccc(N4CCC(O)CC4)cn3)c3c(=O)[nH]ccc3n2)c(F)c1
InChIInChI=1S/C26H24FN5O4/c1-36-26(35)15-2-4-18(19(27)12-15)21-13-22(24-20(30-21)6-9-28-25(24)34)31-23-5-3-16(14-29-23)32-10-7-17(33)8-11-32/h2-6,9,12-14,17,33H,7-8,10-11H2,1H3,(H,28,34)(H,29,30,31)
InChIKeyXWIJAGUNXCPGHZ-UHFFFAOYSA-N
XLogP3.62
TPSA120.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.51
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-4-[4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-5-oxo-6H-1,6-naphthyridin-2-yl]benzoate?
The IUPAC name of methyl 3-fluoro-4-[4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-5-oxo-6H-1,6-naphthyridin-2-yl]benzoate (CID 164882465) is methyl 3-fluoro-4-[4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-5-oxo-6H-1,6-naphthyridin-2-yl]benzoate.
What is the SMILES notation for methyl 3-fluoro-4-[4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-5-oxo-6H-1,6-naphthyridin-2-yl]benzoate?
The canonical SMILES for methyl 3-fluoro-4-[4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-5-oxo-6H-1,6-naphthyridin-2-yl]benzoate is COC(=O)c1ccc(-c2cc(Nc3ccc(N4CCC(O)CC4)cn3)c3c(=O)[nH]ccc3n2)c(F)c1.
What is the InChIKey of methyl 3-fluoro-4-[4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-5-oxo-6H-1,6-naphthyridin-2-yl]benzoate?
The InChIKey is XWIJAGUNXCPGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN5O4/c1-36-26(35)15-2-4-18(19(27)12-15)21-13-22(24-20(30-21)6-9-28-25(24)34)31-23-5-3-16(14-29-23)32-10-7-17(33)8-11-32/h2-6,9,12-14,17,33H,7-8,10-11H2,1H3,(H,28,34)(H,29,30,31).
What are the key properties of methyl 3-fluoro-4-[4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-5-oxo-6H-1,6-naphthyridin-2-yl]benzoate?
methyl 3-fluoro-4-[4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-5-oxo-6H-1,6-naphthyridin-2-yl]benzoate has a molecular weight of 489.51 g/mol, XLogP of 3.62, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-4-[4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-5-oxo-6H-1,6-naphthyridin-2-yl]benzoate is sourced from PubChem (CID 164882465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).