potassium;tert-butyl (3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate;4-methylbenzenesulfinate;sulfane;trifluoro-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)boranuide

C58H67BClF7KN10O8S4- — CID 157169626

About potassium;tert-butyl (3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate;4-methylbenzenesulfinate;sulfane;trifluoro-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)boranuide

potassium;tert-butyl (3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate;4-methylbenzenesulfinate;sulfane;trifluoro-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)boranuide (PubChem CID 157169626) has the molecular formula C58H67BClF7KN10O8S4- and a molecular weight of 1378.85 g/mol. Its IUPAC name is potassium;tert-butyl (3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate;4-methylbenzenesulfinate;sulfane;trifluoro-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)boranuide.

Molecular Properties

• Compound Name: potassium;tert-butyl (3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate;4-methylbenzenesulfinate;sulfane;trifluoro-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)boranuide
• PubChem CID: 157169626
• Molecular Formula: C58H67BClF7KN10O8S4-
• Molecular Weight: 1378.85 g/mol
• Exact Mass: 1377.33
• IUPAC Name: potassium;tert-butyl (3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate;4-methylbenzenesulfinate;sulfane;trifluoro-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)boranuide
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H](Cc2nc(Cl)ncc2F)C1.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(C[C@H]4CCCN(C(=O)OC(C)(C)C)C4)n3)c3cc(F)cnc32)cc1.Cc1ccc(S(=O)[O-])cc1.Fc1cnc2[nH]cc([B-](F)(F)F)c2c1.S.S.[K+]
• InChI: InChI=1S/C29H31F2N5O4S.C15H21ClFN3O2.C7H4BF4N2.C7H8O2S.K.2H2S/c1-18-7-9-21(10-8-18)41(38,39)36-17-23(22-13-20(30)14-33-27(22)36)26-32-15-24(31)25(34-26)12-19-6-5-11-35(16-19)28(37)40-29(2,3)4;1-15(2,3)22-14(21)20-6-4-5-10(9-20)7-12-11(17)8-18-13(16)19-12;9-4-1-5-6(8(10,11)12)3-14-7(5)13-2-4;1-6-2-4-7(5-3-6)10(8)9;;;/h7-10,13-15,17,19H,5-6,11-12,16H2,1-4H3;8,10H,4-7,9H2,1-3H3;1-3H,(H,13,14);2-5H,1H3,(H,8,9);;2*1H2/q;;-1;;+1;;/p-1/t19-;10-;;;;;/m11...../s1
• InChIKey: NINSNTCVAIIBOC-JDCHCSDHSA-M
• XLogP: 9.18
• TPSA: 231.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1378.85
LogP ≤ 5	9.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of potassium;tert-butyl (3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate;4-methylbenzenesulfinate;sulfane;trifluoro-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)boranuide?

The IUPAC name of potassium;tert-butyl (3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate;4-methylbenzenesulfinate;sulfane;trifluoro-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)boranuide (CID 157169626) is potassium;tert-butyl (3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate;4-methylbenzenesulfinate;sulfane;trifluoro-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)boranuide.

What is the SMILES notation for potassium;tert-butyl (3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate;4-methylbenzenesulfinate;sulfane;trifluoro-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)boranuide?

The canonical SMILES for potassium;tert-butyl (3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate;4-methylbenzenesulfinate;sulfane;trifluoro-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)boranuide is CC(C)(C)OC(=O)N1CCC[C@H](Cc2nc(Cl)ncc2F)C1.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(C[C@H]4CCCN(C(=O)OC(C)(C)C)C4)n3)c3cc(F)cnc32)cc1.Cc1ccc(S(=O)[O-])cc1.Fc1cnc2[nH]cc([B-](F)(F)F)c2c1.S.S.[K+].

What is the InChIKey of potassium;tert-butyl (3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate;4-methylbenzenesulfinate;sulfane;trifluoro-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)boranuide?

The InChIKey is NINSNTCVAIIBOC-JDCHCSDHSA-M. The full InChI is InChI=1S/C29H31F2N5O4S.C15H21ClFN3O2.C7H4BF4N2.C7H8O2S.K.2H2S/c1-18-7-9-21(10-8-18)41(38,39)36-17-23(22-13-20(30)14-33-27(22)36)26-32-15-24(31)25(34-26)12-19-6-5-11-35(16-19)28(37)40-29(2,3)4;1-15(2,3)22-14(21)20-6-4-5-10(9-20)7-12-11(17)8-18-13(16)19-12;9-4-1-5-6(8(10,11)12)3-14-7(5)13-2-4;1-6-2-4-7(5-3-6)10(8)9;;;/h7-10,13-15,17,19H,5-6,11-12,16H2,1-4H3;8,10H,4-7,9H2,1-3H3;1-3H,(H,13,14);2-5H,1H3,(H,8,9);;2*1H2/q;;-1;;+1;;/p-1/t19-;10-;;;;;/m11...../s1.

What are the key properties of potassium;tert-butyl (3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate;4-methylbenzenesulfinate;sulfane;trifluoro-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)boranuide?

potassium;tert-butyl (3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate;4-methylbenzenesulfinate;sulfane;trifluoro-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)boranuide has a molecular weight of 1378.85 g/mol, XLogP of 9.18, 9 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for potassium;tert-butyl (3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]piperidine-1-carboxylate;4-methylbenzenesulfinate;sulfane;trifluoro-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)boranuide is sourced from PubChem (CID 157169626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).