4-[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)piperidine-1-sulfonamide

C22H26ClF4N7O2S — CID 171661317

About 4-[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)piperidine-1-sulfonamide

4-[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)piperidine-1-sulfonamide (PubChem CID 171661317) has the molecular formula C22H26ClF4N7O2S and a molecular weight of 564.01 g/mol. Its IUPAC name is 4-[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)piperidine-1-sulfonamide.

Molecular Properties

• Compound Name: 4-[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)piperidine-1-sulfonamide
• PubChem CID: 171661317
• Molecular Formula: C22H26ClF4N7O2S
• Molecular Weight: 564.01 g/mol
• Exact Mass: 563.15
• IUPAC Name: 4-[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)piperidine-1-sulfonamide
• SMILES: Cc1nc2c(F)cc(-c3nc(NC4CCN(S(=O)(=O)NCC(F)(F)F)CC4)ncc3Cl)cc2n1C(C)C
• InChI: InChI=1S/C22H26ClF4N7O2S/c1-12(2)34-13(3)30-20-17(24)8-14(9-18(20)34)19-16(23)10-28-21(32-19)31-15-4-6-33(7-5-15)37(35,36)29-11-22(25,26)27/h8-10,12,15,29H,4-7,11H2,1-3H3,(H,28,31,32)
• InChIKey: VJLWGUUVTUQFJF-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 105.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.01
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)piperidine-1-sulfonamide?

The IUPAC name of 4-[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)piperidine-1-sulfonamide (CID 171661317) is 4-[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)piperidine-1-sulfonamide.

What is the SMILES notation for 4-[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)piperidine-1-sulfonamide?

The canonical SMILES for 4-[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)piperidine-1-sulfonamide is Cc1nc2c(F)cc(-c3nc(NC4CCN(S(=O)(=O)NCC(F)(F)F)CC4)ncc3Cl)cc2n1C(C)C.

What is the InChIKey of 4-[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)piperidine-1-sulfonamide?

The InChIKey is VJLWGUUVTUQFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClF4N7O2S/c1-12(2)34-13(3)30-20-17(24)8-14(9-18(20)34)19-16(23)10-28-21(32-19)31-15-4-6-33(7-5-15)37(35,36)29-11-22(25,26)27/h8-10,12,15,29H,4-7,11H2,1-3H3,(H,28,31,32).

What are the key properties of 4-[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)piperidine-1-sulfonamide?

4-[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)piperidine-1-sulfonamide has a molecular weight of 564.01 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)piperidine-1-sulfonamide is sourced from PubChem (CID 171661317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).