Skip to content

JIJWWHNUODVFHM-UHFFFAOYSA-N

C24H18F3N7O2S — CID 139348655

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(5-benzyl-1,3-thiazol-2-yl)-2-methoxypyridine-3-carboxamide
SMILESCOc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)Nc1ncc(Cc2ccccc2)s1
InChIInChI=1S/C24H18F3N7O2S/c1-36-22-16(21(35)33-23-30-11-15(37-23)7-13-5-3-2-4-6-13)8-14(10-29-22)18-9-17(24(25,26)27)19-20(28)31-12-32-34(18)19/h2-6,8-12H,7H2,1H3,(H2,28,31,32)(H,30,33,35)
InChIKeyJIJWWHNUODVFHM-UHFFFAOYSA-N
MW525.52 g/mol
LogP4.70
Rot. Bonds6

About JIJWWHNUODVFHM-UHFFFAOYSA-N

JIJWWHNUODVFHM-UHFFFAOYSA-N (PubChem CID 139348655) has the molecular formula C24H18F3N7O2S and a molecular weight of 525.52 g/mol. Its IUPAC name is 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(5-benzyl-1,3-thiazol-2-yl)-2-methoxypyridine-3-carboxamide.

Molecular Properties

Compound NameJIJWWHNUODVFHM-UHFFFAOYSA-N
PubChem CID139348655
Molecular FormulaC24H18F3N7O2S
Molecular Weight525.52 g/mol
Exact Mass525.12
IUPAC Name5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(5-benzyl-1,3-thiazol-2-yl)-2-methoxypyridine-3-carboxamide
SMILESCOc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)Nc1ncc(Cc2ccccc2)s1
InChIInChI=1S/C24H18F3N7O2S/c1-36-22-16(21(35)33-23-30-11-15(37-23)7-13-5-3-2-4-6-13)8-14(10-29-22)18-9-17(24(25,26)27)19-20(28)31-12-32-34(18)19/h2-6,8-12H,7H2,1H3,(H2,28,31,32)(H,30,33,35)
InChIKeyJIJWWHNUODVFHM-UHFFFAOYSA-N
XLogP4.70
TPSA120.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.52
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze JIJWWHNUODVFHM-UHFFFAOYSA-N with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of JIJWWHNUODVFHM-UHFFFAOYSA-N?
The IUPAC name of JIJWWHNUODVFHM-UHFFFAOYSA-N (CID 139348655) is 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(5-benzyl-1,3-thiazol-2-yl)-2-methoxypyridine-3-carboxamide.
What is the SMILES notation for JIJWWHNUODVFHM-UHFFFAOYSA-N?
The canonical SMILES for JIJWWHNUODVFHM-UHFFFAOYSA-N is COc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)Nc1ncc(Cc2ccccc2)s1.
What is the InChIKey of JIJWWHNUODVFHM-UHFFFAOYSA-N?
The InChIKey is JIJWWHNUODVFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N7O2S/c1-36-22-16(21(35)33-23-30-11-15(37-23)7-13-5-3-2-4-6-13)8-14(10-29-22)18-9-17(24(25,26)27)19-20(28)31-12-32-34(18)19/h2-6,8-12H,7H2,1H3,(H2,28,31,32)(H,30,33,35).
What are the key properties of JIJWWHNUODVFHM-UHFFFAOYSA-N?
JIJWWHNUODVFHM-UHFFFAOYSA-N has a molecular weight of 525.52 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for JIJWWHNUODVFHM-UHFFFAOYSA-N is sourced from PubChem (CID 139348655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

How this page is built: methodology · editorial policy & corrections.

For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.