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-(1,3-thiazol-2-ylmethyl)benzamide

C25H18FN7OS — CID 68761449

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-(1,3-thiazol-2-ylmethyl)benzamide
SMILESCn1cc(-c2cc3c(cn2)[nH]c2ncc(F)c(-c4ccc(C(=O)NCc5nccs5)cc4)c23)cn1
InChIInChI=1S/C25H18FN7OS/c1-33-13-16(9-31-33)19-8-17-20(11-28-19)32-24-23(17)22(18(26)10-29-24)14-2-4-15(5-3-14)25(34)30-12-21-27-6-7-35-21/h2-11,13H,12H2,1H3,(H,29,32)(H,30,34)
InChIKeyHSKNUBZMVXHHEH-UHFFFAOYSA-N
MW483.53 g/mol
LogP4.70
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-(1,3-thiazol-2-ylmethyl)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-(1,3-thiazol-2-ylmethyl)benzamide (PubChem CID 68761449) has the molecular formula C25H18FN7OS and a molecular weight of 483.53 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-(1,3-thiazol-2-ylmethyl)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-(1,3-thiazol-2-ylmethyl)benzamide
PubChem CID68761449
Molecular FormulaC25H18FN7OS
Molecular Weight483.53 g/mol
Exact Mass483.13
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-(1,3-thiazol-2-ylmethyl)benzamide
SMILESCn1cc(-c2cc3c(cn2)[nH]c2ncc(F)c(-c4ccc(C(=O)NCc5nccs5)cc4)c23)cn1
InChIInChI=1S/C25H18FN7OS/c1-33-13-16(9-31-33)19-8-17-20(11-28-19)32-24-23(17)22(18(26)10-29-24)14-2-4-15(5-3-14)25(34)30-12-21-27-6-7-35-21/h2-11,13H,12H2,1H3,(H,29,32)(H,30,34)
InChIKeyHSKNUBZMVXHHEH-UHFFFAOYSA-N
XLogP4.70
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.53
LogP ≤ 54.70
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-(1,3-thiazol-2-ylmethyl)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-(1,3-thiazol-2-ylmethyl)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-(1,3-thiazol-2-ylmethyl)benzamide (CID 68761449) 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-(1,3-thiazol-2-ylmethyl)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-(1,3-thiazol-2-ylmethyl)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-(1,3-thiazol-2-ylmethyl)benzamide is Cn1cc(-c2cc3c(cn2)[nH]c2ncc(F)c(-c4ccc(C(=O)NCc5nccs5)cc4)c23)cn1.
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-(1,3-thiazol-2-ylmethyl)benzamide?
The InChIKey is HSKNUBZMVXHHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FN7OS/c1-33-13-16(9-31-33)19-8-17-20(11-28-19)32-24-23(17)22(18(26)10-29-24)14-2-4-15(5-3-14)25(34)30-12-21-27-6-7-35-21/h2-11,13H,12H2,1H3,(H,29,32)(H,30,34).
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-(1,3-thiazol-2-ylmethyl)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-(1,3-thiazol-2-ylmethyl)benzamide has a molecular weight of 483.53 g/mol, XLogP of 4.70, 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-(1,3-thiazol-2-ylmethyl)benzamide is sourced from PubChem (CID 68761449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).