2-fluoro-N-methyl-4-[3-[1-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]benzamide

C27H22FN9O — CID 137644947

IUPAC2-fluoro-N-methyl-4-[3-[1-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]benzamide
SMILESCC(C1=CC2=CC(=CN=C2C=C1)C3=CN(N=C3)C)N4C5=NC(=CN=C5N=N4)C6=CC(=C(C=C6)C(=O)NC)F
InChIInChI=1S/C27H22FN9O/c1-15(16-5-7-23-18(8-16)9-19(11-30-23)20-12-32-36(3)14-20)37-26-25(34-35-37)31-13-24(33-26)17-4-6-21(22(28)10-17)27(38)29-2/h4-15H,1-3H3,(H,29,38)
InChIKeyRAVMWJGQBAWVDP-UHFFFAOYSA-N
MW507.50 g/mol
LogP2.90
Rot. Bonds5

About 2-fluoro-N-methyl-4-[3-[1-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]benzamide

2-fluoro-N-methyl-4-[3-[1-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]benzamide (PubChem CID 137644947) has the molecular formula C27H22FN9O and a molecular weight of 507.50 g/mol. Its IUPAC name is 2-fluoro-N-methyl-4-[3-[1-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-methyl-4-[3-[1-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]benzamide
PubChem CID137644947
Molecular FormulaC27H22FN9O
Molecular Weight507.50 g/mol
Exact Mass507.19
IUPAC Name2-fluoro-N-methyl-4-[3-[1-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]benzamide
SMILESCC(C1=CC2=CC(=CN=C2C=C1)C3=CN(N=C3)C)N4C5=NC(=CN=C5N=N4)C6=CC(=C(C=C6)C(=O)NC)F
InChIInChI=1S/C27H22FN9O/c1-15(16-5-7-23-18(8-16)9-19(11-30-23)20-12-32-36(3)14-20)37-26-25(34-35-37)31-13-24(33-26)17-4-6-21(22(28)10-17)27(38)29-2/h4-15H,1-3H3,(H,29,38)
InChIKeyRAVMWJGQBAWVDP-UHFFFAOYSA-N
XLogP2.90
TPSA116.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity836

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.50
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-methyl-4-[3-[1-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]benzamide?
The IUPAC name of 2-fluoro-N-methyl-4-[3-[1-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]benzamide (CID 137644947) is 2-fluoro-N-methyl-4-[3-[1-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]benzamide.
What is the SMILES notation for 2-fluoro-N-methyl-4-[3-[1-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]benzamide?
The canonical SMILES for 2-fluoro-N-methyl-4-[3-[1-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]benzamide is CC(C1=CC2=CC(=CN=C2C=C1)C3=CN(N=C3)C)N4C5=NC(=CN=C5N=N4)C6=CC(=C(C=C6)C(=O)NC)F.
What is the InChIKey of 2-fluoro-N-methyl-4-[3-[1-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]benzamide?
The InChIKey is RAVMWJGQBAWVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN9O/c1-15(16-5-7-23-18(8-16)9-19(11-30-23)20-12-32-36(3)14-20)37-26-25(34-35-37)31-13-24(33-26)17-4-6-21(22(28)10-17)27(38)29-2/h4-15H,1-3H3,(H,29,38).
What are the key properties of 2-fluoro-N-methyl-4-[3-[1-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]benzamide?
2-fluoro-N-methyl-4-[3-[1-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]benzamide has a molecular weight of 507.50 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-methyl-4-[3-[1-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]benzamide is sourced from PubChem (CID 137644947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).