N-[2-(dimethylamino)ethyl]-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]benzamide

C25H24FN7O — CID 46918126

IUPACN-[2-(dimethylamino)ethyl]-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]benzamide
SMILESCN(C)CCNC(=O)c1ccc(-c2c(F)cnc3[nH]c4cnc(-c5cnn(C)c5)cc4c23)cc1
InChIInChI=1S/C25H24FN7O/c1-32(2)9-8-27-25(34)16-6-4-15(5-7-16)22-19(26)12-29-24-23(22)18-10-20(28-13-21(18)31-24)17-11-30-33(3)14-17/h4-7,10-14H,8-9H2,1-3H3,(H,27,34)(H,29,31)
InChIKeyGARQOMAPKJOGPP-UHFFFAOYSA-N
MW457.51 g/mol
LogP3.61
Rot. Bonds6

About N-[2-(dimethylamino)ethyl]-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]benzamide

N-[2-(dimethylamino)ethyl]-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]benzamide (PubChem CID 46918126) has the molecular formula C25H24FN7O and a molecular weight of 457.51 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-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]benzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-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]benzamide
PubChem CID46918126
Molecular FormulaC25H24FN7O
Molecular Weight457.51 g/mol
Exact Mass457.20
IUPAC NameN-[2-(dimethylamino)ethyl]-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]benzamide
SMILESCN(C)CCNC(=O)c1ccc(-c2c(F)cnc3[nH]c4cnc(-c5cnn(C)c5)cc4c23)cc1
InChIInChI=1S/C25H24FN7O/c1-32(2)9-8-27-25(34)16-6-4-15(5-7-16)22-19(26)12-29-24-23(22)18-10-20(28-13-21(18)31-24)17-11-30-33(3)14-17/h4-7,10-14H,8-9H2,1-3H3,(H,27,34)(H,29,31)
InChIKeyGARQOMAPKJOGPP-UHFFFAOYSA-N
XLogP3.61
TPSA91.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[2-(dimethylamino)ethyl]-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]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-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]benzamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-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]benzamide (CID 46918126) is N-[2-(dimethylamino)ethyl]-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]benzamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-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]benzamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-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]benzamide is CN(C)CCNC(=O)c1ccc(-c2c(F)cnc3[nH]c4cnc(-c5cnn(C)c5)cc4c23)cc1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-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]benzamide?
The InChIKey is GARQOMAPKJOGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN7O/c1-32(2)9-8-27-25(34)16-6-4-15(5-7-16)22-19(26)12-29-24-23(22)18-10-20(28-13-21(18)31-24)17-11-30-33(3)14-17/h4-7,10-14H,8-9H2,1-3H3,(H,27,34)(H,29,31).
What are the key properties of N-[2-(dimethylamino)ethyl]-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]benzamide?
N-[2-(dimethylamino)ethyl]-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]benzamide has a molecular weight of 457.51 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-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]benzamide is sourced from PubChem (CID 46918126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).