2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;1-(4,6-dimethoxypyrimidin-2-yl)-3-[(3-ethylsulfonyl-2-pyridinyl)sulfonyl]urea;1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea;propan-2-yl 5-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-chloro-4-fluorobenzoate

C49H57BrClF7N13O17PS3 — CID 173260038

About 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;1-(4,6-dimethoxypyrimidin-2-yl)-3-[(3-ethylsulfonyl-2-pyridinyl)sulfonyl]urea;1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea;propan-2-yl 5-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-chloro-4-fluorobenzoate

2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;1-(4,6-dimethoxypyrimidin-2-yl)-3-[(3-ethylsulfonyl-2-pyridinyl)sulfonyl]urea;1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea;propan-2-yl 5-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-chloro-4-fluorobenzoate (PubChem CID 173260038) has the molecular formula C49H57BrClF7N13O17PS3 and a molecular weight of 1475.59 g/mol. Its IUPAC name is 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;1-(4,6-dimethoxypyrimidin-2-yl)-3-[(3-ethylsulfonyl-2-pyridinyl)sulfonyl]urea;1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea;propan-2-yl 5-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-chloro-4-fluorobenzoate.

Molecular Properties

• Compound Name: 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;1-(4,6-dimethoxypyrimidin-2-yl)-3-[(3-ethylsulfonyl-2-pyridinyl)sulfonyl]urea;1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea;propan-2-yl 5-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-chloro-4-fluorobenzoate
• PubChem CID: 173260038
• Molecular Formula: C49H57BrClF7N13O17PS3
• Molecular Weight: 1475.59 g/mol
• Exact Mass: 1473.17
• IUPAC Name: 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;1-(4,6-dimethoxypyrimidin-2-yl)-3-[(3-ethylsulfonyl-2-pyridinyl)sulfonyl]urea;1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea;propan-2-yl 5-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-chloro-4-fluorobenzoate
• SMILES: CC(C)OC(=O)c1cc(-c2nn(C)c(C(F)(F)F)c2Br)c(F)cc1Cl.CCS(=O)(=O)c1cccnc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1.COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2CCC(F)(F)F)n1.CP(=O)(O)CCC(N)C(=O)O
• InChI: InChI=1S/C15H12BrClF4N2O2.C15H16F3N5O4S.C14H17N5O7S2.C5H12NO4P/c1-6(2)25-14(24)7-4-8(10(18)5-9(7)17)12-11(16)13(15(19,20)21)23(3)22-12;1-9-19-12(22-14(20-9)27-2)21-13(24)23-28(25,26)11-6-4-3-5-10(11)7-8-15(16,17)18;1-4-27(21,22)9-6-5-7-15-12(9)28(23,24)19-14(20)18-13-16-10(25-2)8-11(17-13)26-3;1-11(9,10)3-2-4(6)5(7)8/h4-6H,1-3H3;3-6H,7-8H2,1-2H3,(H2,19,20,21,22,23,24);5-8H,4H2,1-3H3,(H2,16,17,18,19,20);4H,2-3,6H2,1H3,(H,7,8)(H,9,10)
• InChIKey: JMZDOHCMORQAHI-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 434.45 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 24
• Rotatable Bonds: 20
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1475.59
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;1-(4,6-dimethoxypyrimidin-2-yl)-3-[(3-ethylsulfonyl-2-pyridinyl)sulfonyl]urea;1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea;propan-2-yl 5-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-chloro-4-fluorobenzoate?

The IUPAC name of 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;1-(4,6-dimethoxypyrimidin-2-yl)-3-[(3-ethylsulfonyl-2-pyridinyl)sulfonyl]urea;1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea;propan-2-yl 5-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-chloro-4-fluorobenzoate (CID 173260038) is 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;1-(4,6-dimethoxypyrimidin-2-yl)-3-[(3-ethylsulfonyl-2-pyridinyl)sulfonyl]urea;1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea;propan-2-yl 5-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-chloro-4-fluorobenzoate.

What is the SMILES notation for 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;1-(4,6-dimethoxypyrimidin-2-yl)-3-[(3-ethylsulfonyl-2-pyridinyl)sulfonyl]urea;1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea;propan-2-yl 5-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-chloro-4-fluorobenzoate?

The canonical SMILES for 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;1-(4,6-dimethoxypyrimidin-2-yl)-3-[(3-ethylsulfonyl-2-pyridinyl)sulfonyl]urea;1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea;propan-2-yl 5-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-chloro-4-fluorobenzoate is CC(C)OC(=O)c1cc(-c2nn(C)c(C(F)(F)F)c2Br)c(F)cc1Cl.CCS(=O)(=O)c1cccnc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1.COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2CCC(F)(F)F)n1.CP(=O)(O)CCC(N)C(=O)O.

What is the InChIKey of 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;1-(4,6-dimethoxypyrimidin-2-yl)-3-[(3-ethylsulfonyl-2-pyridinyl)sulfonyl]urea;1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea;propan-2-yl 5-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-chloro-4-fluorobenzoate?

The InChIKey is JMZDOHCMORQAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClF4N2O2.C15H16F3N5O4S.C14H17N5O7S2.C5H12NO4P/c1-6(2)25-14(24)7-4-8(10(18)5-9(7)17)12-11(16)13(15(19,20)21)23(3)22-12;1-9-19-12(22-14(20-9)27-2)21-13(24)23-28(25,26)11-6-4-3-5-10(11)7-8-15(16,17)18;1-4-27(21,22)9-6-5-7-15-12(9)28(23,24)19-14(20)18-13-16-10(25-2)8-11(17-13)26-3;1-11(9,10)3-2-4(6)5(7)8/h4-6H,1-3H3;3-6H,7-8H2,1-2H3,(H2,19,20,21,22,23,24);5-8H,4H2,1-3H3,(H2,16,17,18,19,20);4H,2-3,6H2,1H3,(H,7,8)(H,9,10).

What are the key properties of 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;1-(4,6-dimethoxypyrimidin-2-yl)-3-[(3-ethylsulfonyl-2-pyridinyl)sulfonyl]urea;1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea;propan-2-yl 5-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-chloro-4-fluorobenzoate?

2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;1-(4,6-dimethoxypyrimidin-2-yl)-3-[(3-ethylsulfonyl-2-pyridinyl)sulfonyl]urea;1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea;propan-2-yl 5-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-chloro-4-fluorobenzoate has a molecular weight of 1475.59 g/mol, XLogP of 7.30, 20 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;1-(4,6-dimethoxypyrimidin-2-yl)-3-[(3-ethylsulfonyl-2-pyridinyl)sulfonyl]urea;1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea;propan-2-yl 5-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-chloro-4-fluorobenzoate is sourced from PubChem (CID 173260038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).