4-[[4-[(1R,2R)-2-(chloromethylsulfonylamino)cyclopentyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide

C25H31ClF4N6O5S — CID 58450871

About 4-[[4-[(1R,2R)-2-(chloromethylsulfonylamino)cyclopentyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide

4-[[4-[(1R,2R)-2-(chloromethylsulfonylamino)cyclopentyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 58450871) has the molecular formula C25H31ClF4N6O5S and a molecular weight of 639.07 g/mol. Its IUPAC name is 4-[[4-[(1R,2R)-2-(chloromethylsulfonylamino)cyclopentyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

• Compound Name: 4-[[4-[(1R,2R)-2-(chloromethylsulfonylamino)cyclopentyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide
• PubChem CID: 58450871
• Molecular Formula: C25H31ClF4N6O5S
• Molecular Weight: 639.07 g/mol
• Exact Mass: 638.17
• IUPAC Name: 4-[[4-[(1R,2R)-2-(chloromethylsulfonylamino)cyclopentyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide
• SMILES: COc1cc(C(=O)NC2CCN(C)CC2)c(F)cc1Nc1ncc(C(F)(F)F)c(O[C@@H]2CCC[C@H]2NS(=O)(=O)CCl)n1
• InChI: InChI=1S/C25H31ClF4N6O5S/c1-36-8-6-14(7-9-36)32-22(37)15-10-21(40-2)19(11-17(15)27)33-24-31-12-16(25(28,29)30)23(34-24)41-20-5-3-4-18(20)35-42(38,39)13-26/h10-12,14,18,20,35H,3-9,13H2,1-2H3,(H,32,37)(H,31,33,34)/t18-,20-/m1/s1
• InChIKey: PQBYHUPVQAEIFM-UYAOXDASSA-N
• XLogP: 3.63
• TPSA: 134.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.07
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(1R,2R)-2-(chloromethylsulfonylamino)cyclopentyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide?

The IUPAC name of 4-[[4-[(1R,2R)-2-(chloromethylsulfonylamino)cyclopentyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide (CID 58450871) is 4-[[4-[(1R,2R)-2-(chloromethylsulfonylamino)cyclopentyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide.

What is the SMILES notation for 4-[[4-[(1R,2R)-2-(chloromethylsulfonylamino)cyclopentyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide?

The canonical SMILES for 4-[[4-[(1R,2R)-2-(chloromethylsulfonylamino)cyclopentyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide is COc1cc(C(=O)NC2CCN(C)CC2)c(F)cc1Nc1ncc(C(F)(F)F)c(O[C@@H]2CCC[C@H]2NS(=O)(=O)CCl)n1.

What is the InChIKey of 4-[[4-[(1R,2R)-2-(chloromethylsulfonylamino)cyclopentyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide?

The InChIKey is PQBYHUPVQAEIFM-UYAOXDASSA-N. The full InChI is InChI=1S/C25H31ClF4N6O5S/c1-36-8-6-14(7-9-36)32-22(37)15-10-21(40-2)19(11-17(15)27)33-24-31-12-16(25(28,29)30)23(34-24)41-20-5-3-4-18(20)35-42(38,39)13-26/h10-12,14,18,20,35H,3-9,13H2,1-2H3,(H,32,37)(H,31,33,34)/t18-,20-/m1/s1.

What are the key properties of 4-[[4-[(1R,2R)-2-(chloromethylsulfonylamino)cyclopentyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide?

4-[[4-[(1R,2R)-2-(chloromethylsulfonylamino)cyclopentyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 639.07 g/mol, XLogP of 3.63, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[(1R,2R)-2-(chloromethylsulfonylamino)cyclopentyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 58450871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).