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-methylpiperidin-4-yl)benzamide

C27H26FN7O — CID 46918239

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-methylpiperidin-4-yl)benzamide
SMILESCN1CCC(NC(=O)c2ccc(-c3c(F)cnc4[nH]c5cnc(-c6cnn(C)c6)cc5c34)cc2)CC1
InChIInChI=1S/C27H26FN7O/c1-34-9-7-19(8-10-34)32-27(36)17-5-3-16(4-6-17)24-21(28)13-30-26-25(24)20-11-22(29-14-23(20)33-26)18-12-31-35(2)15-18/h3-6,11-15,19H,7-10H2,1-2H3,(H,30,33)(H,32,36)
InChIKeyZRANOBDBPXDIQF-UHFFFAOYSA-N
MW483.55 g/mol
LogP4.14
Rot. Bonds4

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-methylpiperidin-4-yl)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-methylpiperidin-4-yl)benzamide (PubChem CID 46918239) has the molecular formula C27H26FN7O and a molecular weight of 483.55 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-methylpiperidin-4-yl)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-methylpiperidin-4-yl)benzamide
PubChem CID46918239
Molecular FormulaC27H26FN7O
Molecular Weight483.55 g/mol
Exact Mass483.22
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-methylpiperidin-4-yl)benzamide
SMILESCN1CCC(NC(=O)c2ccc(-c3c(F)cnc4[nH]c5cnc(-c6cnn(C)c6)cc5c34)cc2)CC1
InChIInChI=1S/C27H26FN7O/c1-34-9-7-19(8-10-34)32-27(36)17-5-3-16(4-6-17)24-21(28)13-30-26-25(24)20-11-22(29-14-23(20)33-26)18-12-31-35(2)15-18/h3-6,11-15,19H,7-10H2,1-2H3,(H,30,33)(H,32,36)
InChIKeyZRANOBDBPXDIQF-UHFFFAOYSA-N
XLogP4.14
TPSA91.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.55
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-methylpiperidin-4-yl)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-methylpiperidin-4-yl)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-methylpiperidin-4-yl)benzamide (CID 46918239) 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-methylpiperidin-4-yl)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-methylpiperidin-4-yl)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-methylpiperidin-4-yl)benzamide is CN1CCC(NC(=O)c2ccc(-c3c(F)cnc4[nH]c5cnc(-c6cnn(C)c6)cc5c34)cc2)CC1.
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-methylpiperidin-4-yl)benzamide?
The InChIKey is ZRANOBDBPXDIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN7O/c1-34-9-7-19(8-10-34)32-27(36)17-5-3-16(4-6-17)24-21(28)13-30-26-25(24)20-11-22(29-14-23(20)33-26)18-12-31-35(2)15-18/h3-6,11-15,19H,7-10H2,1-2H3,(H,30,33)(H,32,36).
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-methylpiperidin-4-yl)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-methylpiperidin-4-yl)benzamide has a molecular weight of 483.55 g/mol, XLogP of 4.14, 4 rotatable bonds, 2 hydrogen bond donors, and 6 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-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 46918239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).