cyclopropanecarbonyl chloride;2-[6-cyclopropyloxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-1,3-thiazole;methane;methyl 7-amino-2-[2-cyclopropyloxy-5-(1,3-thiazol-2-yl)-3-pyridinyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-2-[2-cyclopropyloxy-5-(1,3-thiazol-2-yl)-3-pyridinyl]-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate

C112H108BClIN15O16S5 — CID 164965490

About cyclopropanecarbonyl chloride;2-[6-cyclopropyloxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-1,3-thiazole;methane;methyl 7-amino-2-[2-cyclopropyloxy-5-(1,3-thiazol-2-yl)-3-pyridinyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-2-[2-cyclopropyloxy-5-(1,3-thiazol-2-yl)-3-pyridinyl]-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate

cyclopropanecarbonyl chloride;2-[6-cyclopropyloxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-1,3-thiazole;methane;methyl 7-amino-2-[2-cyclopropyloxy-5-(1,3-thiazol-2-yl)-3-pyridinyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-2-[2-cyclopropyloxy-5-(1,3-thiazol-2-yl)-3-pyridinyl]-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate (PubChem CID 164965490) has the molecular formula C112H108BClIN15O16S5 and a molecular weight of 2253.69 g/mol. Its IUPAC name is cyclopropanecarbonyl chloride;2-[6-cyclopropyloxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-1,3-thiazole;methane;methyl 7-amino-2-[2-cyclopropyloxy-5-(1,3-thiazol-2-yl)-3-pyridinyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-2-[2-cyclopropyloxy-5-(1,3-thiazol-2-yl)-3-pyridinyl]-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: cyclopropanecarbonyl chloride;2-[6-cyclopropyloxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-1,3-thiazole;methane;methyl 7-amino-2-[2-cyclopropyloxy-5-(1,3-thiazol-2-yl)-3-pyridinyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-2-[2-cyclopropyloxy-5-(1,3-thiazol-2-yl)-3-pyridinyl]-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate
• PubChem CID: 164965490
• Molecular Formula: C112H108BClIN15O16S5
• Molecular Weight: 2253.69 g/mol
• Exact Mass: 2251.55
• IUPAC Name: cyclopropanecarbonyl chloride;2-[6-cyclopropyloxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-1,3-thiazole;methane;methyl 7-amino-2-[2-cyclopropyloxy-5-(1,3-thiazol-2-yl)-3-pyridinyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-2-[2-cyclopropyloxy-5-(1,3-thiazol-2-yl)-3-pyridinyl]-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(c2cc(-c3nccs3)cnc2OC2CC2)OC1(C)C.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(-c1cc(-c3nccs3)cnc1OC1CC1)n2S(=O)(=O)c1ccccc1.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(I)n2S(=O)(=O)c1ccccc1.COC(=O)c1cnc(N)c2[nH]c(-c3cc(-c4nccs4)cnc3OC3CC3)cc12.O=C(Cl)C1CC1
• InChI: InChI=1S/C40H33N5O5S2.C29H24IN3O4S.C20H17N5O3S.C17H21BN2O3S.C4H5ClO.2CH4/c1-49-40(46)34-24-42-37(44(25-27-11-5-2-6-12-27)26-28-13-7-3-8-14-28)36-32(34)22-35(45(36)52(47,48)31-15-9-4-10-16-31)33-21-29(39-41-19-20-51-39)23-43-38(33)50-30-17-18-30;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;1-27-20(26)14-9-23-17(21)16-12(14)7-15(25-16)13-6-10(19-22-4-5-29-19)8-24-18(13)28-11-2-3-11;1-16(2)17(3,4)23-18(22-16)13-9-11(15-19-7-8-24-15)10-20-14(13)21-12-5-6-12;5-4(6)3-1-2-3;;/h2-16,19-24,30H,17-18,25-26H2,1H3;2-18H,19-20H2,1H3;4-9,11,25H,2-3H2,1H3,(H2,21,23);7-10,12H,5-6H2,1-4H3;3H,1-2H2;2*1H4
• InChIKey: CKPOBSGSYBUFDC-UHFFFAOYSA-N
• XLogP: 23.00
• TPSA: 384.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 33
• Rotatable Bonds: 30
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2253.69
LogP ≤ 5	23.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	33

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;2-[6-cyclopropyloxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-1,3-thiazole;methane;methyl 7-amino-2-[2-cyclopropyloxy-5-(1,3-thiazol-2-yl)-3-pyridinyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-2-[2-cyclopropyloxy-5-(1,3-thiazol-2-yl)-3-pyridinyl]-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 cyclopropanecarbonyl chloride;2-[6-cyclopropyloxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-1,3-thiazole;methane;methyl 7-amino-2-[2-cyclopropyloxy-5-(1,3-thiazol-2-yl)-3-pyridinyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-2-[2-cyclopropyloxy-5-(1,3-thiazol-2-yl)-3-pyridinyl]-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate (CID 164965490) is cyclopropanecarbonyl chloride;2-[6-cyclopropyloxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-1,3-thiazole;methane;methyl 7-amino-2-[2-cyclopropyloxy-5-(1,3-thiazol-2-yl)-3-pyridinyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-2-[2-cyclopropyloxy-5-(1,3-thiazol-2-yl)-3-pyridinyl]-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 cyclopropanecarbonyl chloride;2-[6-cyclopropyloxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-1,3-thiazole;methane;methyl 7-amino-2-[2-cyclopropyloxy-5-(1,3-thiazol-2-yl)-3-pyridinyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-2-[2-cyclopropyloxy-5-(1,3-thiazol-2-yl)-3-pyridinyl]-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 cyclopropanecarbonyl chloride;2-[6-cyclopropyloxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-1,3-thiazole;methane;methyl 7-amino-2-[2-cyclopropyloxy-5-(1,3-thiazol-2-yl)-3-pyridinyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-2-[2-cyclopropyloxy-5-(1,3-thiazol-2-yl)-3-pyridinyl]-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(c2cc(-c3nccs3)cnc2OC2CC2)OC1(C)C.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(-c1cc(-c3nccs3)cnc1OC1CC1)n2S(=O)(=O)c1ccccc1.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(I)n2S(=O)(=O)c1ccccc1.COC(=O)c1cnc(N)c2[nH]c(-c3cc(-c4nccs4)cnc3OC3CC3)cc12.O=C(Cl)C1CC1.

What is the InChIKey of cyclopropanecarbonyl chloride;2-[6-cyclopropyloxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-1,3-thiazole;methane;methyl 7-amino-2-[2-cyclopropyloxy-5-(1,3-thiazol-2-yl)-3-pyridinyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-2-[2-cyclopropyloxy-5-(1,3-thiazol-2-yl)-3-pyridinyl]-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 CKPOBSGSYBUFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H33N5O5S2.C29H24IN3O4S.C20H17N5O3S.C17H21BN2O3S.C4H5ClO.2CH4/c1-49-40(46)34-24-42-37(44(25-27-11-5-2-6-12-27)26-28-13-7-3-8-14-28)36-32(34)22-35(45(36)52(47,48)31-15-9-4-10-16-31)33-21-29(39-41-19-20-51-39)23-43-38(33)50-30-17-18-30;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;1-27-20(26)14-9-23-17(21)16-12(14)7-15(25-16)13-6-10(19-22-4-5-29-19)8-24-18(13)28-11-2-3-11;1-16(2)17(3,4)23-18(22-16)13-9-11(15-19-7-8-24-15)10-20-14(13)21-12-5-6-12;5-4(6)3-1-2-3;;/h2-16,19-24,30H,17-18,25-26H2,1H3;2-18H,19-20H2,1H3;4-9,11,25H,2-3H2,1H3,(H2,21,23);7-10,12H,5-6H2,1-4H3;3H,1-2H2;2*1H4.

What are the key properties of cyclopropanecarbonyl chloride;2-[6-cyclopropyloxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-1,3-thiazole;methane;methyl 7-amino-2-[2-cyclopropyloxy-5-(1,3-thiazol-2-yl)-3-pyridinyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-2-[2-cyclopropyloxy-5-(1,3-thiazol-2-yl)-3-pyridinyl]-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate?

cyclopropanecarbonyl chloride;2-[6-cyclopropyloxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-1,3-thiazole;methane;methyl 7-amino-2-[2-cyclopropyloxy-5-(1,3-thiazol-2-yl)-3-pyridinyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-2-[2-cyclopropyloxy-5-(1,3-thiazol-2-yl)-3-pyridinyl]-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 2253.69 g/mol, XLogP of 23.00, 30 rotatable bonds, 2 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropanecarbonyl chloride;2-[6-cyclopropyloxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-1,3-thiazole;methane;methyl 7-amino-2-[2-cyclopropyloxy-5-(1,3-thiazol-2-yl)-3-pyridinyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-2-[2-cyclopropyloxy-5-(1,3-thiazol-2-yl)-3-pyridinyl]-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 164965490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).