azetidin-1-yl-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone;cyclopropanecarbonyl chloride;methane;methyl 7-amino-2-[4-(azetidine-1-carbonyl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 2-[4-(azetidine-1-carbonyl)-2-fluorophenyl]-1-(benzenesulfonyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate

C109H108BClF3IN12O16S2 — CID 165057403

About azetidin-1-yl-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone;cyclopropanecarbonyl chloride;methane;methyl 7-amino-2-[4-(azetidine-1-carbonyl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 2-[4-(azetidine-1-carbonyl)-2-fluorophenyl]-1-(benzenesulfonyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate

azetidin-1-yl-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone;cyclopropanecarbonyl chloride;methane;methyl 7-amino-2-[4-(azetidine-1-carbonyl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 2-[4-(azetidine-1-carbonyl)-2-fluorophenyl]-1-(benzenesulfonyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate (PubChem CID 165057403) has the molecular formula C109H108BClF3IN12O16S2 and a molecular weight of 2136.43 g/mol. Its IUPAC name is azetidin-1-yl-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone;cyclopropanecarbonyl chloride;methane;methyl 7-amino-2-[4-(azetidine-1-carbonyl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 2-[4-(azetidine-1-carbonyl)-2-fluorophenyl]-1-(benzenesulfonyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate.

Molecular Properties

• Compound Name: azetidin-1-yl-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone;cyclopropanecarbonyl chloride;methane;methyl 7-amino-2-[4-(azetidine-1-carbonyl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 2-[4-(azetidine-1-carbonyl)-2-fluorophenyl]-1-(benzenesulfonyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate
• PubChem CID: 165057403
• Molecular Formula: C109H108BClF3IN12O16S2
• Molecular Weight: 2136.43 g/mol
• Exact Mass: 2134.62
• IUPAC Name: azetidin-1-yl-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone;cyclopropanecarbonyl chloride;methane;methyl 7-amino-2-[4-(azetidine-1-carbonyl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 2-[4-(azetidine-1-carbonyl)-2-fluorophenyl]-1-(benzenesulfonyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate
• SMILES: C.C.CC1(C)OB(c2ccc(C(=O)N3CCC3)cc2F)OC1(C)C.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(-c1ccc(C(=O)N3CCC3)cc1F)n2S(=O)(=O)c1ccccc1.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(I)n2S(=O)(=O)c1ccccc1.COC(=O)c1cnc(N)c2[nH]c(-c3ccc(C(=O)N4CCC4)cc3F)cc12.O=C(Cl)C1CC1
• InChI: InChI=1S/C39H33FN4O5S.C29H24IN3O4S.C19H17FN4O3.C16H21BFNO3.C4H5ClO.2CH4/c1-49-39(46)33-24-41-37(43(25-27-12-5-2-6-13-27)26-28-14-7-3-8-15-28)36-32(33)23-35(44(36)50(47,48)30-16-9-4-10-17-30)31-19-18-29(22-34(31)40)38(45)42-20-11-21-42;1-37-29(34)25-18-31-28(32(19-21-11-5-2-6-12-21)20-22-13-7-3-8-14-22)27-24(25)17-26(30)33(27)38(35,36)23-15-9-4-10-16-23;1-27-19(26)13-9-22-17(21)16-12(13)8-15(23-16)11-4-3-10(7-14(11)20)18(25)24-5-2-6-24;1-15(2)16(3,4)22-17(21-15)12-7-6-11(10-13(12)18)14(20)19-8-5-9-19;5-4(6)3-1-2-3;;/h2-10,12-19,22-24H,11,20-21,25-26H2,1H3;2-18H,19-20H2,1H3;3-4,7-9,23H,2,5-6H2,1H3,(H2,21,22);6-7,10H,5,8-9H2,1-4H3;3H,1-2H2;2*1H4
• InChIKey: QQMDFGFMLHDMAF-UHFFFAOYSA-N
• XLogP: 19.78
• TPSA: 340.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 24
• Rotatable Bonds: 24
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2136.43
LogP ≤ 5	19.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of azetidin-1-yl-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone;cyclopropanecarbonyl chloride;methane;methyl 7-amino-2-[4-(azetidine-1-carbonyl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 2-[4-(azetidine-1-carbonyl)-2-fluorophenyl]-1-(benzenesulfonyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate?

The IUPAC name of azetidin-1-yl-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone;cyclopropanecarbonyl chloride;methane;methyl 7-amino-2-[4-(azetidine-1-carbonyl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 2-[4-(azetidine-1-carbonyl)-2-fluorophenyl]-1-(benzenesulfonyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate (CID 165057403) is azetidin-1-yl-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone;cyclopropanecarbonyl chloride;methane;methyl 7-amino-2-[4-(azetidine-1-carbonyl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 2-[4-(azetidine-1-carbonyl)-2-fluorophenyl]-1-(benzenesulfonyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate.

What is the SMILES notation for azetidin-1-yl-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone;cyclopropanecarbonyl chloride;methane;methyl 7-amino-2-[4-(azetidine-1-carbonyl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 2-[4-(azetidine-1-carbonyl)-2-fluorophenyl]-1-(benzenesulfonyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate?

The canonical SMILES for azetidin-1-yl-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone;cyclopropanecarbonyl chloride;methane;methyl 7-amino-2-[4-(azetidine-1-carbonyl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 2-[4-(azetidine-1-carbonyl)-2-fluorophenyl]-1-(benzenesulfonyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate is C.C.CC1(C)OB(c2ccc(C(=O)N3CCC3)cc2F)OC1(C)C.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(-c1ccc(C(=O)N3CCC3)cc1F)n2S(=O)(=O)c1ccccc1.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(I)n2S(=O)(=O)c1ccccc1.COC(=O)c1cnc(N)c2[nH]c(-c3ccc(C(=O)N4CCC4)cc3F)cc12.O=C(Cl)C1CC1.

What is the InChIKey of azetidin-1-yl-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone;cyclopropanecarbonyl chloride;methane;methyl 7-amino-2-[4-(azetidine-1-carbonyl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 2-[4-(azetidine-1-carbonyl)-2-fluorophenyl]-1-(benzenesulfonyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate?

The InChIKey is QQMDFGFMLHDMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33FN4O5S.C29H24IN3O4S.C19H17FN4O3.C16H21BFNO3.C4H5ClO.2CH4/c1-49-39(46)33-24-41-37(43(25-27-12-5-2-6-13-27)26-28-14-7-3-8-15-28)36-32(33)23-35(44(36)50(47,48)30-16-9-4-10-17-30)31-19-18-29(22-34(31)40)38(45)42-20-11-21-42;1-37-29(34)25-18-31-28(32(19-21-11-5-2-6-12-21)20-22-13-7-3-8-14-22)27-24(25)17-26(30)33(27)38(35,36)23-15-9-4-10-16-23;1-27-19(26)13-9-22-17(21)16-12(13)8-15(23-16)11-4-3-10(7-14(11)20)18(25)24-5-2-6-24;1-15(2)16(3,4)22-17(21-15)12-7-6-11(10-13(12)18)14(20)19-8-5-9-19;5-4(6)3-1-2-3;;/h2-10,12-19,22-24H,11,20-21,25-26H2,1H3;2-18H,19-20H2,1H3;3-4,7-9,23H,2,5-6H2,1H3,(H2,21,22);6-7,10H,5,8-9H2,1-4H3;3H,1-2H2;2*1H4.

What are the key properties of azetidin-1-yl-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone;cyclopropanecarbonyl chloride;methane;methyl 7-amino-2-[4-(azetidine-1-carbonyl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 2-[4-(azetidine-1-carbonyl)-2-fluorophenyl]-1-(benzenesulfonyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate?

azetidin-1-yl-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone;cyclopropanecarbonyl chloride;methane;methyl 7-amino-2-[4-(azetidine-1-carbonyl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 2-[4-(azetidine-1-carbonyl)-2-fluorophenyl]-1-(benzenesulfonyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate has a molecular weight of 2136.43 g/mol, XLogP of 19.78, 24 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for azetidin-1-yl-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone;cyclopropanecarbonyl chloride;methane;methyl 7-amino-2-[4-(azetidine-1-carbonyl)-2-fluorophenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 2-[4-(azetidine-1-carbonyl)-2-fluorophenyl]-1-(benzenesulfonyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate is sourced from PubChem (CID 165057403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).