5-bromo-2-(trifluoromethyl)pyrimidine;N-[2,6-difluoro-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3,3,3-trifluoro-N-(3,3,3-trifluoropropylsulfonyl)propane-1-sulfonamide;N-[2,6-difluoro-3-[5-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3,3,3-trifluoropropane-1-sulfonamide

C53H41BBrF19N10O10S3 — CID 167598008

About 5-bromo-2-(trifluoromethyl)pyrimidine;N-[2,6-difluoro-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3,3,3-trifluoro-N-(3,3,3-trifluoropropylsulfonyl)propane-1-sulfonamide;N-[2,6-difluoro-3-[5-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3,3,3-trifluoropropane-1-sulfonamide

5-bromo-2-(trifluoromethyl)pyrimidine;N-[2,6-difluoro-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3,3,3-trifluoro-N-(3,3,3-trifluoropropylsulfonyl)propane-1-sulfonamide;N-[2,6-difluoro-3-[5-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3,3,3-trifluoropropane-1-sulfonamide (PubChem CID 167598008) has the molecular formula C53H41BBrF19N10O10S3 and a molecular weight of 1525.85 g/mol. Its IUPAC name is 5-bromo-2-(trifluoromethyl)pyrimidine;N-[2,6-difluoro-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3,3,3-trifluoro-N-(3,3,3-trifluoropropylsulfonyl)propane-1-sulfonamide;N-[2,6-difluoro-3-[5-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3,3,3-trifluoropropane-1-sulfonamide.

Molecular Properties

• Compound Name: 5-bromo-2-(trifluoromethyl)pyrimidine;N-[2,6-difluoro-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3,3,3-trifluoro-N-(3,3,3-trifluoropropylsulfonyl)propane-1-sulfonamide;N-[2,6-difluoro-3-[5-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3,3,3-trifluoropropane-1-sulfonamide
• PubChem CID: 167598008
• Molecular Formula: C53H41BBrF19N10O10S3
• Molecular Weight: 1525.85 g/mol
• Exact Mass: 1524.11
• IUPAC Name: 5-bromo-2-(trifluoromethyl)pyrimidine;N-[2,6-difluoro-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3,3,3-trifluoro-N-(3,3,3-trifluoropropylsulfonyl)propane-1-sulfonamide;N-[2,6-difluoro-3-[5-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3,3,3-trifluoropropane-1-sulfonamide
• SMILES: CC1(C)OB(c2cnc3[nH]cc(C(=O)c4ccc(F)c(N(S(=O)(=O)CCC(F)(F)F)S(=O)(=O)CCC(F)(F)F)c4F)c3c2)OC1(C)C.FC(F)(F)c1ncc(Br)cn1.O=C(c1ccc(F)c(NS(=O)(=O)CCC(F)(F)F)c1F)c1c[nH]c2ncc(-c3cnc(C(F)(F)F)nc3)cc12
• InChI: InChI=1S/C26H26BF8N3O7S2.C22H13F8N5O3S.C5H2BrF3N2/c1-23(2)24(3,4)45-27(44-23)14-11-16-17(13-37-22(16)36-12-14)21(39)15-5-6-18(28)20(19(15)29)38(46(40,41)9-7-25(30,31)32)47(42,43)10-8-26(33,34)35;23-15-2-1-12(16(24)17(15)35-39(37,38)4-3-21(25,26)27)18(36)14-9-32-19-13(14)5-10(6-31-19)11-7-33-20(34-8-11)22(28,29)30;6-3-1-10-4(11-2-3)5(7,8)9/h5-6,11-13H,7-10H2,1-4H3,(H,36,37);1-2,5-9,35H,3-4H2,(H,31,32);1-2H
• InChIKey: JIPTUDDVQHPXQK-UHFFFAOYSA-N
• XLogP: 12.24
• TPSA: 279.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1525.85
LogP ≤ 5	12.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(trifluoromethyl)pyrimidine;N-[2,6-difluoro-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3,3,3-trifluoro-N-(3,3,3-trifluoropropylsulfonyl)propane-1-sulfonamide;N-[2,6-difluoro-3-[5-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3,3,3-trifluoropropane-1-sulfonamide?

The IUPAC name of 5-bromo-2-(trifluoromethyl)pyrimidine;N-[2,6-difluoro-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3,3,3-trifluoro-N-(3,3,3-trifluoropropylsulfonyl)propane-1-sulfonamide;N-[2,6-difluoro-3-[5-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3,3,3-trifluoropropane-1-sulfonamide (CID 167598008) is 5-bromo-2-(trifluoromethyl)pyrimidine;N-[2,6-difluoro-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3,3,3-trifluoro-N-(3,3,3-trifluoropropylsulfonyl)propane-1-sulfonamide;N-[2,6-difluoro-3-[5-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3,3,3-trifluoropropane-1-sulfonamide.

What is the SMILES notation for 5-bromo-2-(trifluoromethyl)pyrimidine;N-[2,6-difluoro-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3,3,3-trifluoro-N-(3,3,3-trifluoropropylsulfonyl)propane-1-sulfonamide;N-[2,6-difluoro-3-[5-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3,3,3-trifluoropropane-1-sulfonamide?

The canonical SMILES for 5-bromo-2-(trifluoromethyl)pyrimidine;N-[2,6-difluoro-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3,3,3-trifluoro-N-(3,3,3-trifluoropropylsulfonyl)propane-1-sulfonamide;N-[2,6-difluoro-3-[5-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3,3,3-trifluoropropane-1-sulfonamide is CC1(C)OB(c2cnc3[nH]cc(C(=O)c4ccc(F)c(N(S(=O)(=O)CCC(F)(F)F)S(=O)(=O)CCC(F)(F)F)c4F)c3c2)OC1(C)C.FC(F)(F)c1ncc(Br)cn1.O=C(c1ccc(F)c(NS(=O)(=O)CCC(F)(F)F)c1F)c1c[nH]c2ncc(-c3cnc(C(F)(F)F)nc3)cc12.

What is the InChIKey of 5-bromo-2-(trifluoromethyl)pyrimidine;N-[2,6-difluoro-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3,3,3-trifluoro-N-(3,3,3-trifluoropropylsulfonyl)propane-1-sulfonamide;N-[2,6-difluoro-3-[5-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3,3,3-trifluoropropane-1-sulfonamide?

The InChIKey is JIPTUDDVQHPXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BF8N3O7S2.C22H13F8N5O3S.C5H2BrF3N2/c1-23(2)24(3,4)45-27(44-23)14-11-16-17(13-37-22(16)36-12-14)21(39)15-5-6-18(28)20(19(15)29)38(46(40,41)9-7-25(30,31)32)47(42,43)10-8-26(33,34)35;23-15-2-1-12(16(24)17(15)35-39(37,38)4-3-21(25,26)27)18(36)14-9-32-19-13(14)5-10(6-31-19)11-7-33-20(34-8-11)22(28,29)30;6-3-1-10-4(11-2-3)5(7,8)9/h5-6,11-13H,7-10H2,1-4H3,(H,36,37);1-2,5-9,35H,3-4H2,(H,31,32);1-2H.

What are the key properties of 5-bromo-2-(trifluoromethyl)pyrimidine;N-[2,6-difluoro-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3,3,3-trifluoro-N-(3,3,3-trifluoropropylsulfonyl)propane-1-sulfonamide;N-[2,6-difluoro-3-[5-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3,3,3-trifluoropropane-1-sulfonamide?

5-bromo-2-(trifluoromethyl)pyrimidine;N-[2,6-difluoro-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3,3,3-trifluoro-N-(3,3,3-trifluoropropylsulfonyl)propane-1-sulfonamide;N-[2,6-difluoro-3-[5-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3,3,3-trifluoropropane-1-sulfonamide has a molecular weight of 1525.85 g/mol, XLogP of 12.24, 17 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-(trifluoromethyl)pyrimidine;N-[2,6-difluoro-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3,3,3-trifluoro-N-(3,3,3-trifluoropropylsulfonyl)propane-1-sulfonamide;N-[2,6-difluoro-3-[5-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3,3,3-trifluoropropane-1-sulfonamide is sourced from PubChem (CID 167598008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).