6-fluoro-8-methyl-4-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]quinoline-3-carbonitrile

C22H18FN5 — CID 133449212

IUPAC6-fluoro-8-methyl-4-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]quinoline-3-carbonitrile
SMILESCc1cc(F)cc2c(NCc3cn(C)nc3-c3ccccc3)c(C#N)cnc12
InChIInChI=1S/C22H18FN5/c1-14-8-18(23)9-19-20(14)25-11-16(10-24)22(19)26-12-17-13-28(2)27-21(17)15-6-4-3-5-7-15/h3-9,11,13H,12H2,1-2H3,(H,25,26)
InChIKeyIRNKICVPIHETOX-UHFFFAOYSA-N
MW371.42 g/mol
LogP4.57
Rot. Bonds4

About 6-fluoro-8-methyl-4-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]quinoline-3-carbonitrile

6-fluoro-8-methyl-4-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]quinoline-3-carbonitrile (PubChem CID 133449212) has the molecular formula C22H18FN5 and a molecular weight of 371.42 g/mol. Its IUPAC name is 6-fluoro-8-methyl-4-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]quinoline-3-carbonitrile.

Molecular Properties

Compound Name6-fluoro-8-methyl-4-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]quinoline-3-carbonitrile
PubChem CID133449212
Molecular FormulaC22H18FN5
Molecular Weight371.42 g/mol
Exact Mass371.15
IUPAC Name6-fluoro-8-methyl-4-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]quinoline-3-carbonitrile
SMILESCc1cc(F)cc2c(NCc3cn(C)nc3-c3ccccc3)c(C#N)cnc12
InChIInChI=1S/C22H18FN5/c1-14-8-18(23)9-19-20(14)25-11-16(10-24)22(19)26-12-17-13-28(2)27-21(17)15-6-4-3-5-7-15/h3-9,11,13H,12H2,1-2H3,(H,25,26)
InChIKeyIRNKICVPIHETOX-UHFFFAOYSA-N
XLogP4.57
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-8-methyl-4-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]quinoline-3-carbonitrile?
The IUPAC name of 6-fluoro-8-methyl-4-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]quinoline-3-carbonitrile (CID 133449212) is 6-fluoro-8-methyl-4-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]quinoline-3-carbonitrile.
What is the SMILES notation for 6-fluoro-8-methyl-4-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]quinoline-3-carbonitrile?
The canonical SMILES for 6-fluoro-8-methyl-4-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]quinoline-3-carbonitrile is Cc1cc(F)cc2c(NCc3cn(C)nc3-c3ccccc3)c(C#N)cnc12.
What is the InChIKey of 6-fluoro-8-methyl-4-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]quinoline-3-carbonitrile?
The InChIKey is IRNKICVPIHETOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5/c1-14-8-18(23)9-19-20(14)25-11-16(10-24)22(19)26-12-17-13-28(2)27-21(17)15-6-4-3-5-7-15/h3-9,11,13H,12H2,1-2H3,(H,25,26).
What are the key properties of 6-fluoro-8-methyl-4-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]quinoline-3-carbonitrile?
6-fluoro-8-methyl-4-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]quinoline-3-carbonitrile has a molecular weight of 371.42 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-8-methyl-4-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]quinoline-3-carbonitrile is sourced from PubChem (CID 133449212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).