5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]furan-2-carboxamide

C21H17BrF2N4O3S — CID 19454905

About 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]furan-2-carboxamide

5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]furan-2-carboxamide (PubChem CID 19454905) has the molecular formula C21H17BrF2N4O3S and a molecular weight of 523.36 g/mol. Its IUPAC name is 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]furan-2-carboxamide
• PubChem CID: 19454905
• Molecular Formula: C21H17BrF2N4O3S
• Molecular Weight: 523.36 g/mol
• Exact Mass: 522.02
• IUPAC Name: 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]furan-2-carboxamide
• SMILES: Cc1nn(Cc2ccc(C(=O)Nc3nc(-c4ccc(OC(F)F)cc4)cs3)o2)c(C)c1Br
• InChI: InChI=1S/C21H17BrF2N4O3S/c1-11-18(22)12(2)28(27-11)9-15-7-8-17(30-15)19(29)26-21-25-16(10-32-21)13-3-5-14(6-4-13)31-20(23)24/h3-8,10,20H,9H2,1-2H3,(H,25,26,29)
• InChIKey: YGSACFVRPPXFTJ-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 82.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.36
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]furan-2-carboxamide?

The IUPAC name of 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]furan-2-carboxamide (CID 19454905) is 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]furan-2-carboxamide.

What is the SMILES notation for 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]furan-2-carboxamide?

The canonical SMILES for 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]furan-2-carboxamide is Cc1nn(Cc2ccc(C(=O)Nc3nc(-c4ccc(OC(F)F)cc4)cs3)o2)c(C)c1Br.

What is the InChIKey of 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]furan-2-carboxamide?

The InChIKey is YGSACFVRPPXFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrF2N4O3S/c1-11-18(22)12(2)28(27-11)9-15-7-8-17(30-15)19(29)26-21-25-16(10-32-21)13-3-5-14(6-4-13)31-20(23)24/h3-8,10,20H,9H2,1-2H3,(H,25,26,29).

What are the key properties of 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]furan-2-carboxamide?

5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]furan-2-carboxamide has a molecular weight of 523.36 g/mol, XLogP of 5.88, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]furan-2-carboxamide is sourced from PubChem (CID 19454905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).