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-(4-methylpiperazin-1-yl)benzamide

C26H25FN8O — CID 46918238

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-(4-methylpiperazin-1-yl)benzamide
SMILESCN1CCN(NC(=O)c2ccc(-c3c(F)cnc4[nH]c5cnc(-c6cnn(C)c6)cc5c34)cc2)CC1
InChIInChI=1S/C26H25FN8O/c1-33-7-9-35(10-8-33)32-26(36)17-5-3-16(4-6-17)23-20(27)13-29-25-24(23)19-11-21(28-14-22(19)31-25)18-12-30-34(2)15-18/h3-6,11-15H,7-10H2,1-2H3,(H,29,31)(H,32,36)
InChIKeyDMPCHNINGSBEMC-UHFFFAOYSA-N
MW484.54 g/mol
LogP3.21
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-(4-methylpiperazin-1-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-(4-methylpiperazin-1-yl)benzamide (PubChem CID 46918238) has the molecular formula C26H25FN8O and a molecular weight of 484.54 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-(4-methylpiperazin-1-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-(4-methylpiperazin-1-yl)benzamide
PubChem CID46918238
Molecular FormulaC26H25FN8O
Molecular Weight484.54 g/mol
Exact Mass484.21
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-(4-methylpiperazin-1-yl)benzamide
SMILESCN1CCN(NC(=O)c2ccc(-c3c(F)cnc4[nH]c5cnc(-c6cnn(C)c6)cc5c34)cc2)CC1
InChIInChI=1S/C26H25FN8O/c1-33-7-9-35(10-8-33)32-26(36)17-5-3-16(4-6-17)23-20(27)13-29-25-24(23)19-11-21(28-14-22(19)31-25)18-12-30-34(2)15-18/h3-6,11-15H,7-10H2,1-2H3,(H,29,31)(H,32,36)
InChIKeyDMPCHNINGSBEMC-UHFFFAOYSA-N
XLogP3.21
TPSA94.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.54
LogP ≤ 53.21
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-(4-methylpiperazin-1-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-(4-methylpiperazin-1-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-(4-methylpiperazin-1-yl)benzamide (CID 46918238) 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-(4-methylpiperazin-1-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-(4-methylpiperazin-1-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-(4-methylpiperazin-1-yl)benzamide is CN1CCN(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-(4-methylpiperazin-1-yl)benzamide?
The InChIKey is DMPCHNINGSBEMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN8O/c1-33-7-9-35(10-8-33)32-26(36)17-5-3-16(4-6-17)23-20(27)13-29-25-24(23)19-11-21(28-14-22(19)31-25)18-12-30-34(2)15-18/h3-6,11-15H,7-10H2,1-2H3,(H,29,31)(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-(4-methylpiperazin-1-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-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 484.54 g/mol, XLogP of 3.21, 4 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-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 46918238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).