4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]-N-[1-(1,3-thiazol-2-yl)ethyl]benzamide

C26H20FN7OS — CID 140591066

IUPAC4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]-N-[1-(1,3-thiazol-2-yl)ethyl]benzamide
SMILESCC(NC(=O)c1ccc(-c2c(F)cnc3[nH]c4cnc(-c5cnn(C)c5)cc4c23)cc1)c1nccs1
InChIInChI=1S/C26H20FN7OS/c1-14(26-28-7-8-36-26)32-25(35)16-5-3-15(4-6-16)22-19(27)11-30-24-23(22)18-9-20(29-12-21(18)33-24)17-10-31-34(2)13-17/h3-14H,1-2H3,(H,30,33)(H,32,35)
InChIKeyCLGAKOISJFTKHD-UHFFFAOYSA-N
MW497.56 g/mol
LogP5.27
Rot. Bonds5

About 4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]-N-[1-(1,3-thiazol-2-yl)ethyl]benzamide

4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]-N-[1-(1,3-thiazol-2-yl)ethyl]benzamide (PubChem CID 140591066) has the molecular formula C26H20FN7OS and a molecular weight of 497.56 g/mol. Its IUPAC name is 4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]-N-[1-(1,3-thiazol-2-yl)ethyl]benzamide.

Molecular Properties

Compound Name4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]-N-[1-(1,3-thiazol-2-yl)ethyl]benzamide
PubChem CID140591066
Molecular FormulaC26H20FN7OS
Molecular Weight497.56 g/mol
Exact Mass497.14
IUPAC Name4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]-N-[1-(1,3-thiazol-2-yl)ethyl]benzamide
SMILESCC(NC(=O)c1ccc(-c2c(F)cnc3[nH]c4cnc(-c5cnn(C)c5)cc4c23)cc1)c1nccs1
InChIInChI=1S/C26H20FN7OS/c1-14(26-28-7-8-36-26)32-25(35)16-5-3-15(4-6-16)22-19(27)11-30-24-23(22)18-9-20(29-12-21(18)33-24)17-10-31-34(2)13-17/h3-14H,1-2H3,(H,30,33)(H,32,35)
InChIKeyCLGAKOISJFTKHD-UHFFFAOYSA-N
XLogP5.27
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.56
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]-N-[1-(1,3-thiazol-2-yl)ethyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]-N-[1-(1,3-thiazol-2-yl)ethyl]benzamide?
The IUPAC name of 4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]-N-[1-(1,3-thiazol-2-yl)ethyl]benzamide (CID 140591066) is 4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]-N-[1-(1,3-thiazol-2-yl)ethyl]benzamide.
What is the SMILES notation for 4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]-N-[1-(1,3-thiazol-2-yl)ethyl]benzamide?
The canonical SMILES for 4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]-N-[1-(1,3-thiazol-2-yl)ethyl]benzamide is CC(NC(=O)c1ccc(-c2c(F)cnc3[nH]c4cnc(-c5cnn(C)c5)cc4c23)cc1)c1nccs1.
What is the InChIKey of 4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]-N-[1-(1,3-thiazol-2-yl)ethyl]benzamide?
The InChIKey is CLGAKOISJFTKHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN7OS/c1-14(26-28-7-8-36-26)32-25(35)16-5-3-15(4-6-16)22-19(27)11-30-24-23(22)18-9-20(29-12-21(18)33-24)17-10-31-34(2)13-17/h3-14H,1-2H3,(H,30,33)(H,32,35).
What are the key properties of 4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]-N-[1-(1,3-thiazol-2-yl)ethyl]benzamide?
4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]-N-[1-(1,3-thiazol-2-yl)ethyl]benzamide has a molecular weight of 497.56 g/mol, XLogP of 5.27, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]-N-[1-(1,3-thiazol-2-yl)ethyl]benzamide is sourced from PubChem (CID 140591066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).