1-[3-(3-fluoroquinolin-6-yl)-5-oxo-8H-1,8-naphthyridin-2-yl]-3-methylpyrazole-4-carbonitrile

C22H13FN6O — CID 154657785

IUPAC1-[3-(3-fluoroquinolin-6-yl)-5-oxo-8H-1,8-naphthyridin-2-yl]-3-methylpyrazole-4-carbonitrile
SMILESCc1nn(-c2nc3[nH]ccc(=O)c3cc2-c2ccc3ncc(F)cc3c2)cc1C#N
InChIInChI=1S/C22H13FN6O/c1-12-15(9-24)11-29(28-12)22-17(8-18-20(30)4-5-25-21(18)27-22)13-2-3-19-14(6-13)7-16(23)10-26-19/h2-8,10-11H,1H3,(H,25,27,30)
InChIKeyVZCMXXSYAVKUDU-UHFFFAOYSA-N
MW396.39 g/mol
LogP3.64
Rot. Bonds2

About 1-[3-(3-fluoroquinolin-6-yl)-5-oxo-8H-1,8-naphthyridin-2-yl]-3-methylpyrazole-4-carbonitrile

1-[3-(3-fluoroquinolin-6-yl)-5-oxo-8H-1,8-naphthyridin-2-yl]-3-methylpyrazole-4-carbonitrile (PubChem CID 154657785) has the molecular formula C22H13FN6O and a molecular weight of 396.39 g/mol. Its IUPAC name is 1-[3-(3-fluoroquinolin-6-yl)-5-oxo-8H-1,8-naphthyridin-2-yl]-3-methylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-[3-(3-fluoroquinolin-6-yl)-5-oxo-8H-1,8-naphthyridin-2-yl]-3-methylpyrazole-4-carbonitrile
PubChem CID154657785
Molecular FormulaC22H13FN6O
Molecular Weight396.39 g/mol
Exact Mass396.11
IUPAC Name1-[3-(3-fluoroquinolin-6-yl)-5-oxo-8H-1,8-naphthyridin-2-yl]-3-methylpyrazole-4-carbonitrile
SMILESCc1nn(-c2nc3[nH]ccc(=O)c3cc2-c2ccc3ncc(F)cc3c2)cc1C#N
InChIInChI=1S/C22H13FN6O/c1-12-15(9-24)11-29(28-12)22-17(8-18-20(30)4-5-25-21(18)27-22)13-2-3-19-14(6-13)7-16(23)10-26-19/h2-8,10-11H,1H3,(H,25,27,30)
InChIKeyVZCMXXSYAVKUDU-UHFFFAOYSA-N
XLogP3.64
TPSA100.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-fluoroquinolin-6-yl)-5-oxo-8H-1,8-naphthyridin-2-yl]-3-methylpyrazole-4-carbonitrile?
The IUPAC name of 1-[3-(3-fluoroquinolin-6-yl)-5-oxo-8H-1,8-naphthyridin-2-yl]-3-methylpyrazole-4-carbonitrile (CID 154657785) is 1-[3-(3-fluoroquinolin-6-yl)-5-oxo-8H-1,8-naphthyridin-2-yl]-3-methylpyrazole-4-carbonitrile.
What is the SMILES notation for 1-[3-(3-fluoroquinolin-6-yl)-5-oxo-8H-1,8-naphthyridin-2-yl]-3-methylpyrazole-4-carbonitrile?
The canonical SMILES for 1-[3-(3-fluoroquinolin-6-yl)-5-oxo-8H-1,8-naphthyridin-2-yl]-3-methylpyrazole-4-carbonitrile is Cc1nn(-c2nc3[nH]ccc(=O)c3cc2-c2ccc3ncc(F)cc3c2)cc1C#N.
What is the InChIKey of 1-[3-(3-fluoroquinolin-6-yl)-5-oxo-8H-1,8-naphthyridin-2-yl]-3-methylpyrazole-4-carbonitrile?
The InChIKey is VZCMXXSYAVKUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13FN6O/c1-12-15(9-24)11-29(28-12)22-17(8-18-20(30)4-5-25-21(18)27-22)13-2-3-19-14(6-13)7-16(23)10-26-19/h2-8,10-11H,1H3,(H,25,27,30).
What are the key properties of 1-[3-(3-fluoroquinolin-6-yl)-5-oxo-8H-1,8-naphthyridin-2-yl]-3-methylpyrazole-4-carbonitrile?
1-[3-(3-fluoroquinolin-6-yl)-5-oxo-8H-1,8-naphthyridin-2-yl]-3-methylpyrazole-4-carbonitrile has a molecular weight of 396.39 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-fluoroquinolin-6-yl)-5-oxo-8H-1,8-naphthyridin-2-yl]-3-methylpyrazole-4-carbonitrile is sourced from PubChem (CID 154657785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).