1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;(4-bromothiophen-2-yl)methanamine;N-[(4-bromothiophen-2-yl)methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methyl]pyridine-3-carboxamide

C80H67BBr2F6N10O11S4 — CID 161190372

About 1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;(4-bromothiophen-2-yl)methanamine;N-[(4-bromothiophen-2-yl)methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methyl]pyridine-3-carboxamide

1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;(4-bromothiophen-2-yl)methanamine;N-[(4-bromothiophen-2-yl)methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methyl]pyridine-3-carboxamide (PubChem CID 161190372) has the molecular formula C80H67BBr2F6N10O11S4 and a molecular weight of 1757.35 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;(4-bromothiophen-2-yl)methanamine;N-[(4-bromothiophen-2-yl)methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;(4-bromothiophen-2-yl)methanamine;N-[(4-bromothiophen-2-yl)methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methyl]pyridine-3-carboxamide
• PubChem CID: 161190372
• Molecular Formula: C80H67BBr2F6N10O11S4
• Molecular Weight: 1757.35 g/mol
• Exact Mass: 1754.22
• IUPAC Name: 1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;(4-bromothiophen-2-yl)methanamine;N-[(4-bromothiophen-2-yl)methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methyl]pyridine-3-carboxamide
• SMILES: CC1(C)OB(c2cn(S(=O)(=O)c3ccccc3)c3ncccc23)OC1(C)C.NCc1cc(Br)cs1.O=C(NCc1cc(-c2c[nH]c3ncccc23)cs1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.O=C(NCc1cc(Br)cs1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.O=C(O)c1cccn(Cc2ccc(F)c(F)c2)c1=O
• InChI: InChI=1S/C25H18F2N4O2S.C19H21BN2O4S.C18H13BrF2N2O2S.C13H9F2NO3.C5H6BrNS/c26-21-6-5-15(9-22(21)27)13-31-8-2-4-19(25(31)33)24(32)30-11-17-10-16(14-34-17)20-12-29-23-18(20)3-1-7-28-23;1-18(2)19(3,4)26-20(25-18)16-13-22(17-15(16)11-8-12-21-17)27(23,24)14-9-6-5-7-10-14;19-12-7-13(26-10-12)8-22-17(24)14-2-1-5-23(18(14)25)9-11-3-4-15(20)16(21)6-11;14-10-4-3-8(6-11(10)15)7-16-5-1-2-9(12(16)17)13(18)19;6-4-1-5(2-7)8-3-4/h1-10,12,14H,11,13H2,(H,28,29)(H,30,32);5-13H,1-4H3;1-7,10H,8-9H2,(H,22,24);1-6H,7H2,(H,18,19);1,3H,2,7H2
• InChIKey: UTQFOFDFRSJSQB-UHFFFAOYSA-N
• XLogP: 15.05
• TPSA: 286.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 18
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1757.35
LogP ≤ 5	15.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;(4-bromothiophen-2-yl)methanamine;N-[(4-bromothiophen-2-yl)methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methyl]pyridine-3-carboxamide?

The IUPAC name of 1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;(4-bromothiophen-2-yl)methanamine;N-[(4-bromothiophen-2-yl)methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methyl]pyridine-3-carboxamide (CID 161190372) is 1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;(4-bromothiophen-2-yl)methanamine;N-[(4-bromothiophen-2-yl)methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methyl]pyridine-3-carboxamide.

What is the SMILES notation for 1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;(4-bromothiophen-2-yl)methanamine;N-[(4-bromothiophen-2-yl)methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methyl]pyridine-3-carboxamide?

The canonical SMILES for 1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;(4-bromothiophen-2-yl)methanamine;N-[(4-bromothiophen-2-yl)methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methyl]pyridine-3-carboxamide is CC1(C)OB(c2cn(S(=O)(=O)c3ccccc3)c3ncccc23)OC1(C)C.NCc1cc(Br)cs1.O=C(NCc1cc(-c2c[nH]c3ncccc23)cs1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.O=C(NCc1cc(Br)cs1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.O=C(O)c1cccn(Cc2ccc(F)c(F)c2)c1=O.

What is the InChIKey of 1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;(4-bromothiophen-2-yl)methanamine;N-[(4-bromothiophen-2-yl)methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methyl]pyridine-3-carboxamide?

The InChIKey is UTQFOFDFRSJSQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F2N4O2S.C19H21BN2O4S.C18H13BrF2N2O2S.C13H9F2NO3.C5H6BrNS/c26-21-6-5-15(9-22(21)27)13-31-8-2-4-19(25(31)33)24(32)30-11-17-10-16(14-34-17)20-12-29-23-18(20)3-1-7-28-23;1-18(2)19(3,4)26-20(25-18)16-13-22(17-15(16)11-8-12-21-17)27(23,24)14-9-6-5-7-10-14;19-12-7-13(26-10-12)8-22-17(24)14-2-1-5-23(18(14)25)9-11-3-4-15(20)16(21)6-11;14-10-4-3-8(6-11(10)15)7-16-5-1-2-9(12(16)17)13(18)19;6-4-1-5(2-7)8-3-4/h1-10,12,14H,11,13H2,(H,28,29)(H,30,32);5-13H,1-4H3;1-7,10H,8-9H2,(H,22,24);1-6H,7H2,(H,18,19);1,3H,2,7H2.

What are the key properties of 1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;(4-bromothiophen-2-yl)methanamine;N-[(4-bromothiophen-2-yl)methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methyl]pyridine-3-carboxamide?

1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;(4-bromothiophen-2-yl)methanamine;N-[(4-bromothiophen-2-yl)methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methyl]pyridine-3-carboxamide has a molecular weight of 1757.35 g/mol, XLogP of 15.05, 18 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;(4-bromothiophen-2-yl)methanamine;N-[(4-bromothiophen-2-yl)methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 161190372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).