5-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-2-(trifluoromethoxymethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-ol

C26H28ClF4N7O3 — CID 171661439

About 5-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-2-(trifluoromethoxymethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-ol

5-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-2-(trifluoromethoxymethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-ol (PubChem CID 171661439) has the molecular formula C26H28ClF4N7O3 and a molecular weight of 598.00 g/mol. Its IUPAC name is 5-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-2-(trifluoromethoxymethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-ol.

Molecular Properties

• Compound Name: 5-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-2-(trifluoromethoxymethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-ol
• PubChem CID: 171661439
• Molecular Formula: C26H28ClF4N7O3
• Molecular Weight: 598.00 g/mol
• Exact Mass: 597.19
• IUPAC Name: 5-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-2-(trifluoromethoxymethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-ol
• SMILES: CC(C)n1c(C(C)(C)O)nc2c(F)cc(-c3nc(NC4CCn5nc(COC(F)(F)F)cc5C4O)ncc3Cl)cc21
• InChI: InChI=1S/C26H28ClF4N7O3/c1-12(2)38-18-8-13(7-16(28)21(18)34-23(38)25(3,4)40)20-15(27)10-32-24(35-20)33-17-5-6-37-19(22(17)39)9-14(36-37)11-41-26(29,30)31/h7-10,12,17,22,39-40H,5-6,11H2,1-4H3,(H,32,33,35)
• InChIKey: XQNGNWCWTXXDTJ-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 123.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.00
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-2-(trifluoromethoxymethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-ol?

The IUPAC name of 5-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-2-(trifluoromethoxymethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-ol (CID 171661439) is 5-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-2-(trifluoromethoxymethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-ol.

What is the SMILES notation for 5-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-2-(trifluoromethoxymethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-ol?

The canonical SMILES for 5-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-2-(trifluoromethoxymethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-ol is CC(C)n1c(C(C)(C)O)nc2c(F)cc(-c3nc(NC4CCn5nc(COC(F)(F)F)cc5C4O)ncc3Cl)cc21.

What is the InChIKey of 5-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-2-(trifluoromethoxymethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-ol?

The InChIKey is XQNGNWCWTXXDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClF4N7O3/c1-12(2)38-18-8-13(7-16(28)21(18)34-23(38)25(3,4)40)20-15(27)10-32-24(35-20)33-17-5-6-37-19(22(17)39)9-14(36-37)11-41-26(29,30)31/h7-10,12,17,22,39-40H,5-6,11H2,1-4H3,(H,32,33,35).

What are the key properties of 5-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-2-(trifluoromethoxymethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-ol?

5-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-2-(trifluoromethoxymethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-ol has a molecular weight of 598.00 g/mol, XLogP of 5.24, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-2-(trifluoromethoxymethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-ol is sourced from PubChem (CID 171661439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).