3-[5-[[4-[3-chloro-4-(trifluoromethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]indazol-1-yl]propan-1-ol

C21H17ClF4N6O2 — CID 22060951

About 3-[5-[[4-[3-chloro-4-(trifluoromethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]indazol-1-yl]propan-1-ol

3-[5-[[4-[3-chloro-4-(trifluoromethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]indazol-1-yl]propan-1-ol (PubChem CID 22060951) has the molecular formula C21H17ClF4N6O2 and a molecular weight of 496.85 g/mol. Its IUPAC name is 3-[5-[[4-[3-chloro-4-(trifluoromethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]indazol-1-yl]propan-1-ol.

Molecular Properties

• Compound Name: 3-[5-[[4-[3-chloro-4-(trifluoromethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]indazol-1-yl]propan-1-ol
• PubChem CID: 22060951
• Molecular Formula: C21H17ClF4N6O2
• Molecular Weight: 496.85 g/mol
• Exact Mass: 496.10
• IUPAC Name: 3-[5-[[4-[3-chloro-4-(trifluoromethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]indazol-1-yl]propan-1-ol
• SMILES: OCCCn1ncc2cc(Nc3ncc(F)c(Nc4ccc(OC(F)(F)F)c(Cl)c4)n3)ccc21
• InChI: InChI=1S/C21H17ClF4N6O2/c22-15-9-14(3-5-18(15)34-21(24,25)26)29-19-16(23)11-27-20(31-19)30-13-2-4-17-12(8-13)10-28-32(17)6-1-7-33/h2-5,8-11,33H,1,6-7H2,(H2,27,29,30,31)
• InChIKey: VKAWGFOJTZUYQE-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 97.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.85
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[4-[3-chloro-4-(trifluoromethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]indazol-1-yl]propan-1-ol?

The IUPAC name of 3-[5-[[4-[3-chloro-4-(trifluoromethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]indazol-1-yl]propan-1-ol (CID 22060951) is 3-[5-[[4-[3-chloro-4-(trifluoromethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]indazol-1-yl]propan-1-ol.

What is the SMILES notation for 3-[5-[[4-[3-chloro-4-(trifluoromethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]indazol-1-yl]propan-1-ol?

The canonical SMILES for 3-[5-[[4-[3-chloro-4-(trifluoromethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]indazol-1-yl]propan-1-ol is OCCCn1ncc2cc(Nc3ncc(F)c(Nc4ccc(OC(F)(F)F)c(Cl)c4)n3)ccc21.

What is the InChIKey of 3-[5-[[4-[3-chloro-4-(trifluoromethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]indazol-1-yl]propan-1-ol?

The InChIKey is VKAWGFOJTZUYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF4N6O2/c22-15-9-14(3-5-18(15)34-21(24,25)26)29-19-16(23)11-27-20(31-19)30-13-2-4-17-12(8-13)10-28-32(17)6-1-7-33/h2-5,8-11,33H,1,6-7H2,(H2,27,29,30,31).

What are the key properties of 3-[5-[[4-[3-chloro-4-(trifluoromethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]indazol-1-yl]propan-1-ol?

3-[5-[[4-[3-chloro-4-(trifluoromethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]indazol-1-yl]propan-1-ol has a molecular weight of 496.85 g/mol, XLogP of 5.39, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[4-[3-chloro-4-(trifluoromethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]indazol-1-yl]propan-1-ol is sourced from PubChem (CID 22060951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).