N-tert-butyl-2-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide;1-chloro-4-[6-(difluoromethyl)-5-(2,2-dimethylpropylsulfonyl)-3-pyridinyl]-8-phenylpyrrolo[1,2-d][1,2,4]triazine;1,4-dichloro-8-phenylpyrrolo[1,2-d][1,2,4]triazine

C51H53BCl3F4N9O6S2 — CID 159206119

About N-tert-butyl-2-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide;1-chloro-4-[6-(difluoromethyl)-5-(2,2-dimethylpropylsulfonyl)-3-pyridinyl]-8-phenylpyrrolo[1,2-d][1,2,4]triazine;1,4-dichloro-8-phenylpyrrolo[1,2-d][1,2,4]triazine

N-tert-butyl-2-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide;1-chloro-4-[6-(difluoromethyl)-5-(2,2-dimethylpropylsulfonyl)-3-pyridinyl]-8-phenylpyrrolo[1,2-d][1,2,4]triazine;1,4-dichloro-8-phenylpyrrolo[1,2-d][1,2,4]triazine (PubChem CID 159206119) has the molecular formula C51H53BCl3F4N9O6S2 and a molecular weight of 1145.34 g/mol. Its IUPAC name is N-tert-butyl-2-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide;1-chloro-4-[6-(difluoromethyl)-5-(2,2-dimethylpropylsulfonyl)-3-pyridinyl]-8-phenylpyrrolo[1,2-d][1,2,4]triazine;1,4-dichloro-8-phenylpyrrolo[1,2-d][1,2,4]triazine.

Molecular Properties

• Compound Name: N-tert-butyl-2-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide;1-chloro-4-[6-(difluoromethyl)-5-(2,2-dimethylpropylsulfonyl)-3-pyridinyl]-8-phenylpyrrolo[1,2-d][1,2,4]triazine;1,4-dichloro-8-phenylpyrrolo[1,2-d][1,2,4]triazine
• PubChem CID: 159206119
• Molecular Formula: C51H53BCl3F4N9O6S2
• Molecular Weight: 1145.34 g/mol
• Exact Mass: 1143.27
• IUPAC Name: N-tert-butyl-2-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide;1-chloro-4-[6-(difluoromethyl)-5-(2,2-dimethylpropylsulfonyl)-3-pyridinyl]-8-phenylpyrrolo[1,2-d][1,2,4]triazine;1,4-dichloro-8-phenylpyrrolo[1,2-d][1,2,4]triazine
• SMILES: CC(C)(C)CS(=O)(=O)c1cc(-c2nnc(Cl)c3c(-c4ccccc4)ccn23)cnc1C(F)F.CC(C)(C)NS(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cnc1C(F)F.Clc1nnc(Cl)n2ccc(-c3ccccc3)c12
• InChI: InChI=1S/C23H21ClF2N4O2S.C16H25BF2N2O4S.C12H7Cl2N3/c1-23(2,3)13-33(31,32)17-11-15(12-27-18(17)21(25)26)22-29-28-20(24)19-16(9-10-30(19)22)14-7-5-4-6-8-14;1-14(2,3)21-26(22,23)11-8-10(9-20-12(11)13(18)19)17-24-15(4,5)16(6,7)25-17;13-11-10-9(8-4-2-1-3-5-8)6-7-17(10)12(14)16-15-11/h4-12,21H,13H2,1-3H3;8-9,13,21H,1-7H3;1-7H
• InChIKey: KPXGINFPINYHSQ-UHFFFAOYSA-N
• XLogP: 11.97
• TPSA: 184.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1145.34
LogP ≤ 5	11.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide;1-chloro-4-[6-(difluoromethyl)-5-(2,2-dimethylpropylsulfonyl)-3-pyridinyl]-8-phenylpyrrolo[1,2-d][1,2,4]triazine;1,4-dichloro-8-phenylpyrrolo[1,2-d][1,2,4]triazine?

The IUPAC name of N-tert-butyl-2-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide;1-chloro-4-[6-(difluoromethyl)-5-(2,2-dimethylpropylsulfonyl)-3-pyridinyl]-8-phenylpyrrolo[1,2-d][1,2,4]triazine;1,4-dichloro-8-phenylpyrrolo[1,2-d][1,2,4]triazine (CID 159206119) is N-tert-butyl-2-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide;1-chloro-4-[6-(difluoromethyl)-5-(2,2-dimethylpropylsulfonyl)-3-pyridinyl]-8-phenylpyrrolo[1,2-d][1,2,4]triazine;1,4-dichloro-8-phenylpyrrolo[1,2-d][1,2,4]triazine.

What is the SMILES notation for N-tert-butyl-2-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide;1-chloro-4-[6-(difluoromethyl)-5-(2,2-dimethylpropylsulfonyl)-3-pyridinyl]-8-phenylpyrrolo[1,2-d][1,2,4]triazine;1,4-dichloro-8-phenylpyrrolo[1,2-d][1,2,4]triazine?

The canonical SMILES for N-tert-butyl-2-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide;1-chloro-4-[6-(difluoromethyl)-5-(2,2-dimethylpropylsulfonyl)-3-pyridinyl]-8-phenylpyrrolo[1,2-d][1,2,4]triazine;1,4-dichloro-8-phenylpyrrolo[1,2-d][1,2,4]triazine is CC(C)(C)CS(=O)(=O)c1cc(-c2nnc(Cl)c3c(-c4ccccc4)ccn23)cnc1C(F)F.CC(C)(C)NS(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cnc1C(F)F.Clc1nnc(Cl)n2ccc(-c3ccccc3)c12.

What is the InChIKey of N-tert-butyl-2-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide;1-chloro-4-[6-(difluoromethyl)-5-(2,2-dimethylpropylsulfonyl)-3-pyridinyl]-8-phenylpyrrolo[1,2-d][1,2,4]triazine;1,4-dichloro-8-phenylpyrrolo[1,2-d][1,2,4]triazine?

The InChIKey is KPXGINFPINYHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF2N4O2S.C16H25BF2N2O4S.C12H7Cl2N3/c1-23(2,3)13-33(31,32)17-11-15(12-27-18(17)21(25)26)22-29-28-20(24)19-16(9-10-30(19)22)14-7-5-4-6-8-14;1-14(2,3)21-26(22,23)11-8-10(9-20-12(11)13(18)19)17-24-15(4,5)16(6,7)25-17;13-11-10-9(8-4-2-1-3-5-8)6-7-17(10)12(14)16-15-11/h4-12,21H,13H2,1-3H3;8-9,13,21H,1-7H3;1-7H.

What are the key properties of N-tert-butyl-2-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide;1-chloro-4-[6-(difluoromethyl)-5-(2,2-dimethylpropylsulfonyl)-3-pyridinyl]-8-phenylpyrrolo[1,2-d][1,2,4]triazine;1,4-dichloro-8-phenylpyrrolo[1,2-d][1,2,4]triazine?

N-tert-butyl-2-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide;1-chloro-4-[6-(difluoromethyl)-5-(2,2-dimethylpropylsulfonyl)-3-pyridinyl]-8-phenylpyrrolo[1,2-d][1,2,4]triazine;1,4-dichloro-8-phenylpyrrolo[1,2-d][1,2,4]triazine has a molecular weight of 1145.34 g/mol, XLogP of 11.97, 10 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide;1-chloro-4-[6-(difluoromethyl)-5-(2,2-dimethylpropylsulfonyl)-3-pyridinyl]-8-phenylpyrrolo[1,2-d][1,2,4]triazine;1,4-dichloro-8-phenylpyrrolo[1,2-d][1,2,4]triazine is sourced from PubChem (CID 159206119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).