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

C106H102BClF3IN18O13S2 — CID 164999975

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

cyclopropanecarbonyl chloride;3-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-methyl-1,2,4-triazole;methane;methyl 7-amino-2-[2-fluoro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-fluoro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate (PubChem CID 164999975) has the molecular formula C106H102BClF3IN18O13S2 and a molecular weight of 2130.39 g/mol. Its IUPAC name is cyclopropanecarbonyl chloride;3-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-methyl-1,2,4-triazole;methane;methyl 7-amino-2-[2-fluoro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-fluoro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate.

Molecular Properties

• Compound Name: cyclopropanecarbonyl chloride;3-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-methyl-1,2,4-triazole;methane;methyl 7-amino-2-[2-fluoro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-fluoro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate
• PubChem CID: 164999975
• Molecular Formula: C106H102BClF3IN18O13S2
• Molecular Weight: 2130.39 g/mol
• Exact Mass: 2128.61
• IUPAC Name: cyclopropanecarbonyl chloride;3-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-methyl-1,2,4-triazole;methane;methyl 7-amino-2-[2-fluoro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-fluoro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate
• SMILES: C.C.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(-c1cccc(-c3ncn(C)n3)c1F)n2S(=O)(=O)c1ccccc1.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(I)n2S(=O)(=O)c1ccccc1.COC(=O)c1cnc(N)c2[nH]c(-c3cccc(-c4ncn(C)n4)c3F)cc12.Cn1cnc(-c2cccc(B3OC(C)(C)C(C)(C)O3)c2F)n1.O=C(Cl)C1CC1
• InChI: InChI=1S/C38H31FN6O4S.C29H24IN3O4S.C18H15FN6O2.C15H19BFN3O2.C4H5ClO.2CH4/c1-43-25-41-36(42-43)30-20-12-19-29(34(30)39)33-21-31-32(38(46)49-2)22-40-37(35(31)45(33)50(47,48)28-17-10-5-11-18-28)44(23-26-13-6-3-7-14-26)24-27-15-8-4-9-16-27;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;1-25-8-22-17(24-25)10-5-3-4-9(14(10)19)13-6-11-12(18(26)27-2)7-21-16(20)15(11)23-13;1-14(2)15(3,4)22-16(21-14)11-8-6-7-10(12(11)17)13-18-9-20(5)19-13;5-4(6)3-1-2-3;;/h3-22,25H,23-24H2,1-2H3;2-18H,19-20H2,1H3;3-8,23H,1-2H3,(H2,20,21);6-9H,1-5H3;3H,1-2H2;2*1H4
• InChIKey: ICNUUTLJVSWTCX-UHFFFAOYSA-N
• XLogP: 19.63
• TPSA: 371.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 30
• Rotatable Bonds: 24
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2130.39
LogP ≤ 5	19.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	30

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 cyclopropanecarbonyl chloride;3-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-methyl-1,2,4-triazole;methane;methyl 7-amino-2-[2-fluoro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-fluoro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate?

The IUPAC name of cyclopropanecarbonyl chloride;3-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-methyl-1,2,4-triazole;methane;methyl 7-amino-2-[2-fluoro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-fluoro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate (CID 164999975) is cyclopropanecarbonyl chloride;3-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-methyl-1,2,4-triazole;methane;methyl 7-amino-2-[2-fluoro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-fluoro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]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 cyclopropanecarbonyl chloride;3-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-methyl-1,2,4-triazole;methane;methyl 7-amino-2-[2-fluoro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-fluoro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate?

The canonical SMILES for cyclopropanecarbonyl chloride;3-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-methyl-1,2,4-triazole;methane;methyl 7-amino-2-[2-fluoro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-fluoro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate is C.C.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(-c1cccc(-c3ncn(C)n3)c1F)n2S(=O)(=O)c1ccccc1.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(I)n2S(=O)(=O)c1ccccc1.COC(=O)c1cnc(N)c2[nH]c(-c3cccc(-c4ncn(C)n4)c3F)cc12.Cn1cnc(-c2cccc(B3OC(C)(C)C(C)(C)O3)c2F)n1.O=C(Cl)C1CC1.

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

The InChIKey is ICNUUTLJVSWTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H31FN6O4S.C29H24IN3O4S.C18H15FN6O2.C15H19BFN3O2.C4H5ClO.2CH4/c1-43-25-41-36(42-43)30-20-12-19-29(34(30)39)33-21-31-32(38(46)49-2)22-40-37(35(31)45(33)50(47,48)28-17-10-5-11-18-28)44(23-26-13-6-3-7-14-26)24-27-15-8-4-9-16-27;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;1-25-8-22-17(24-25)10-5-3-4-9(14(10)19)13-6-11-12(18(26)27-2)7-21-16(20)15(11)23-13;1-14(2)15(3,4)22-16(21-14)11-8-6-7-10(12(11)17)13-18-9-20(5)19-13;5-4(6)3-1-2-3;;/h3-22,25H,23-24H2,1-2H3;2-18H,19-20H2,1H3;3-8,23H,1-2H3,(H2,20,21);6-9H,1-5H3;3H,1-2H2;2*1H4.

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

cyclopropanecarbonyl chloride;3-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-methyl-1,2,4-triazole;methane;methyl 7-amino-2-[2-fluoro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-fluoro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]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 2130.39 g/mol, XLogP of 19.63, 24 rotatable bonds, 2 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropanecarbonyl chloride;3-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-methyl-1,2,4-triazole;methane;methyl 7-amino-2-[2-fluoro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-fluoro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]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 164999975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).