N-[3-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]-2,5-dimethylpyrrol-1-yl]-3-methyl-4-oxophthalazine-1-carboxamide

C25H21FN6O2S — CID 24505663

IUPACN-[3-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]-2,5-dimethylpyrrol-1-yl]-3-methyl-4-oxophthalazine-1-carboxamide
SMILESCc1cc(-c2csc(Nc3ccc(F)cc3)n2)c(C)n1NC(=O)c1nn(C)c(=O)c2ccccc12
InChIInChI=1S/C25H21FN6O2S/c1-14-12-20(21-13-35-25(28-21)27-17-10-8-16(26)9-11-17)15(2)32(14)30-23(33)22-18-6-4-5-7-19(18)24(34)31(3)29-22/h4-13H,1-3H3,(H,27,28)(H,30,33)
InChIKeyNJAIOUOMZQTELU-UHFFFAOYSA-N
MW488.55 g/mol
LogP4.74
Rot. Bonds5

About N-[3-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]-2,5-dimethylpyrrol-1-yl]-3-methyl-4-oxophthalazine-1-carboxamide

N-[3-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]-2,5-dimethylpyrrol-1-yl]-3-methyl-4-oxophthalazine-1-carboxamide (PubChem CID 24505663) has the molecular formula C25H21FN6O2S and a molecular weight of 488.55 g/mol. Its IUPAC name is N-[3-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]-2,5-dimethylpyrrol-1-yl]-3-methyl-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]-2,5-dimethylpyrrol-1-yl]-3-methyl-4-oxophthalazine-1-carboxamide
PubChem CID24505663
Molecular FormulaC25H21FN6O2S
Molecular Weight488.55 g/mol
Exact Mass488.14
IUPAC NameN-[3-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]-2,5-dimethylpyrrol-1-yl]-3-methyl-4-oxophthalazine-1-carboxamide
SMILESCc1cc(-c2csc(Nc3ccc(F)cc3)n2)c(C)n1NC(=O)c1nn(C)c(=O)c2ccccc12
InChIInChI=1S/C25H21FN6O2S/c1-14-12-20(21-13-35-25(28-21)27-17-10-8-16(26)9-11-17)15(2)32(14)30-23(33)22-18-6-4-5-7-19(18)24(34)31(3)29-22/h4-13H,1-3H3,(H,27,28)(H,30,33)
InChIKeyNJAIOUOMZQTELU-UHFFFAOYSA-N
XLogP4.74
TPSA93.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.55
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[3-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]-2,5-dimethylpyrrol-1-yl]-3-methyl-4-oxophthalazine-1-carboxamide 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 N-[3-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]-2,5-dimethylpyrrol-1-yl]-3-methyl-4-oxophthalazine-1-carboxamide?
The IUPAC name of N-[3-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]-2,5-dimethylpyrrol-1-yl]-3-methyl-4-oxophthalazine-1-carboxamide (CID 24505663) is N-[3-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]-2,5-dimethylpyrrol-1-yl]-3-methyl-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for N-[3-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]-2,5-dimethylpyrrol-1-yl]-3-methyl-4-oxophthalazine-1-carboxamide?
The canonical SMILES for N-[3-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]-2,5-dimethylpyrrol-1-yl]-3-methyl-4-oxophthalazine-1-carboxamide is Cc1cc(-c2csc(Nc3ccc(F)cc3)n2)c(C)n1NC(=O)c1nn(C)c(=O)c2ccccc12.
What is the InChIKey of N-[3-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]-2,5-dimethylpyrrol-1-yl]-3-methyl-4-oxophthalazine-1-carboxamide?
The InChIKey is NJAIOUOMZQTELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN6O2S/c1-14-12-20(21-13-35-25(28-21)27-17-10-8-16(26)9-11-17)15(2)32(14)30-23(33)22-18-6-4-5-7-19(18)24(34)31(3)29-22/h4-13H,1-3H3,(H,27,28)(H,30,33).
What are the key properties of N-[3-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]-2,5-dimethylpyrrol-1-yl]-3-methyl-4-oxophthalazine-1-carboxamide?
N-[3-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]-2,5-dimethylpyrrol-1-yl]-3-methyl-4-oxophthalazine-1-carboxamide has a molecular weight of 488.55 g/mol, XLogP of 4.74, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]-2,5-dimethylpyrrol-1-yl]-3-methyl-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 24505663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).