N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]pyridin-2-amine

C25H22F3N7O2S — CID 70889975

About N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]pyridin-2-amine

N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]pyridin-2-amine (PubChem CID 70889975) has the molecular formula C25H22F3N7O2S and a molecular weight of 541.56 g/mol. Its IUPAC name is N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]pyridin-2-amine.

Molecular Properties

• Compound Name: N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]pyridin-2-amine
• PubChem CID: 70889975
• Molecular Formula: C25H22F3N7O2S
• Molecular Weight: 541.56 g/mol
• Exact Mass: 541.15
• IUPAC Name: N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]pyridin-2-amine
• SMILES: Cc1csc(CCNc2cc(Cn3nc(-c4nc(-c5ccc(OC(F)(F)F)cc5)no4)cc3C)ccn2)n1
• InChI: InChI=1S/C25H22F3N7O2S/c1-15-14-38-22(31-15)8-10-30-21-12-17(7-9-29-21)13-35-16(2)11-20(33-35)24-32-23(34-37-24)18-3-5-19(6-4-18)36-25(26,27)28/h3-7,9,11-12,14H,8,10,13H2,1-2H3,(H,29,30)
• InChIKey: MZTVXMPODPPGDW-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 103.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.56
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]pyridin-2-amine?

The IUPAC name of N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]pyridin-2-amine (CID 70889975) is N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]pyridin-2-amine.

What is the SMILES notation for N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]pyridin-2-amine?

The canonical SMILES for N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]pyridin-2-amine is Cc1csc(CCNc2cc(Cn3nc(-c4nc(-c5ccc(OC(F)(F)F)cc5)no4)cc3C)ccn2)n1.

What is the InChIKey of N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]pyridin-2-amine?

The InChIKey is MZTVXMPODPPGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N7O2S/c1-15-14-38-22(31-15)8-10-30-21-12-17(7-9-29-21)13-35-16(2)11-20(33-35)24-32-23(34-37-24)18-3-5-19(6-4-18)36-25(26,27)28/h3-7,9,11-12,14H,8,10,13H2,1-2H3,(H,29,30).

What are the key properties of N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]pyridin-2-amine?

N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]pyridin-2-amine has a molecular weight of 541.56 g/mol, XLogP of 5.67, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]pyridin-2-amine is sourced from PubChem (CID 70889975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).