3-[4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]pyrazol-1-yl]propan-1-ol

C21H19F3N6OS — CID 67431750

About 3-[4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]pyrazol-1-yl]propan-1-ol

3-[4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]pyrazol-1-yl]propan-1-ol (PubChem CID 67431750) has the molecular formula C21H19F3N6OS and a molecular weight of 460.49 g/mol. Its IUPAC name is 3-[4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]pyrazol-1-yl]propan-1-ol.

Molecular Properties

• Compound Name: 3-[4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]pyrazol-1-yl]propan-1-ol
• PubChem CID: 67431750
• Molecular Formula: C21H19F3N6OS
• Molecular Weight: 460.49 g/mol
• Exact Mass: 460.13
• IUPAC Name: 3-[4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]pyrazol-1-yl]propan-1-ol
• SMILES: Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(-c3cnn(CCCO)c3)s2)c1
• InChI: InChI=1S/C21H19F3N6OS/c1-13-7-14(9-16(8-13)28-20-25-4-3-18(29-20)21(22,23)24)17-11-26-19(32-17)15-10-27-30(12-15)5-2-6-31/h3-4,7-12,31H,2,5-6H2,1H3,(H,25,28,29)
• InChIKey: MWNFAQNHTQEWGS-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 88.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.49
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]pyrazol-1-yl]propan-1-ol?

The IUPAC name of 3-[4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]pyrazol-1-yl]propan-1-ol (CID 67431750) is 3-[4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]pyrazol-1-yl]propan-1-ol.

What is the SMILES notation for 3-[4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]pyrazol-1-yl]propan-1-ol?

The canonical SMILES for 3-[4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]pyrazol-1-yl]propan-1-ol is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(-c3cnn(CCCO)c3)s2)c1.

What is the InChIKey of 3-[4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]pyrazol-1-yl]propan-1-ol?

The InChIKey is MWNFAQNHTQEWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6OS/c1-13-7-14(9-16(8-13)28-20-25-4-3-18(29-20)21(22,23)24)17-11-26-19(32-17)15-10-27-30(12-15)5-2-6-31/h3-4,7-12,31H,2,5-6H2,1H3,(H,25,28,29).

What are the key properties of 3-[4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]pyrazol-1-yl]propan-1-ol?

3-[4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]pyrazol-1-yl]propan-1-ol has a molecular weight of 460.49 g/mol, XLogP of 4.92, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]pyrazol-1-yl]propan-1-ol is sourced from PubChem (CID 67431750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).