N-[(5-cyano-1,3-thiazol-2-yl)methyl]-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

C26H17FN8OS — CID 66696928

IUPACN-[(5-cyano-1,3-thiazol-2-yl)methyl]-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
SMILESCn1cc(-c2cc3c(cn2)[nH]c2ncc(F)c(-c4ccc(C(=O)NCc5ncc(C#N)s5)cc4)c23)cn1
InChIInChI=1S/C26H17FN8OS/c1-35-13-16(8-33-35)20-6-18-21(11-29-20)34-25-24(18)23(19(27)10-31-25)14-2-4-15(5-3-14)26(36)32-12-22-30-9-17(7-28)37-22/h2-6,8-11,13H,12H2,1H3,(H,31,34)(H,32,36)
InChIKeyWRUBAORPUGMXIY-UHFFFAOYSA-N
MW508.54 g/mol
LogP4.58
Rot. Bonds5

About N-[(5-cyano-1,3-thiazol-2-yl)methyl]-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-[(5-cyano-1,3-thiazol-2-yl)methyl]-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 66696928) has the molecular formula C26H17FN8OS and a molecular weight of 508.54 g/mol. Its IUPAC name is N-[(5-cyano-1,3-thiazol-2-yl)methyl]-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-[(5-cyano-1,3-thiazol-2-yl)methyl]-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 CID66696928
Molecular FormulaC26H17FN8OS
Molecular Weight508.54 g/mol
Exact Mass508.12
IUPAC NameN-[(5-cyano-1,3-thiazol-2-yl)methyl]-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
SMILESCn1cc(-c2cc3c(cn2)[nH]c2ncc(F)c(-c4ccc(C(=O)NCc5ncc(C#N)s5)cc4)c23)cn1
InChIInChI=1S/C26H17FN8OS/c1-35-13-16(8-33-35)20-6-18-21(11-29-20)34-25-24(18)23(19(27)10-31-25)14-2-4-15(5-3-14)26(36)32-12-22-30-9-17(7-28)37-22/h2-6,8-11,13H,12H2,1H3,(H,31,34)(H,32,36)
InChIKeyWRUBAORPUGMXIY-UHFFFAOYSA-N
XLogP4.58
TPSA125.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.54
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(5-cyano-1,3-thiazol-2-yl)methyl]-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-[(5-cyano-1,3-thiazol-2-yl)methyl]-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 66696928) is N-[(5-cyano-1,3-thiazol-2-yl)methyl]-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-[(5-cyano-1,3-thiazol-2-yl)methyl]-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-[(5-cyano-1,3-thiazol-2-yl)methyl]-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 Cn1cc(-c2cc3c(cn2)[nH]c2ncc(F)c(-c4ccc(C(=O)NCc5ncc(C#N)s5)cc4)c23)cn1.
What is the InChIKey of N-[(5-cyano-1,3-thiazol-2-yl)methyl]-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 WRUBAORPUGMXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17FN8OS/c1-35-13-16(8-33-35)20-6-18-21(11-29-20)34-25-24(18)23(19(27)10-31-25)14-2-4-15(5-3-14)26(36)32-12-22-30-9-17(7-28)37-22/h2-6,8-11,13H,12H2,1H3,(H,31,34)(H,32,36).
What are the key properties of N-[(5-cyano-1,3-thiazol-2-yl)methyl]-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-[(5-cyano-1,3-thiazol-2-yl)methyl]-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 508.54 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-cyano-1,3-thiazol-2-yl)methyl]-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 66696928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).