2-[1-[2-[6-bromo-1-(4-chlorophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-4-yl]acetic acid;3-[1-(4-isocyanophenyl)-2-methyl-3-(2-pyrrolidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanamide;3-[1-(4-isocyanophenyl)-2-methyl-3-[2-[4-[(trifluoromethylsulfonylamino)methyl]piperidin-1-yl]acetyl]pyrrolo[3,2-b]pyridin-6-yl]propanamide

C74H77BrClF3N14O9S — CID 167577550

About 2-[1-[2-[6-bromo-1-(4-chlorophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-4-yl]acetic acid;3-[1-(4-isocyanophenyl)-2-methyl-3-(2-pyrrolidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanamide;3-[1-(4-isocyanophenyl)-2-methyl-3-[2-[4-[(trifluoromethylsulfonylamino)methyl]piperidin-1-yl]acetyl]pyrrolo[3,2-b]pyridin-6-yl]propanamide

2-[1-[2-[6-bromo-1-(4-chlorophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-4-yl]acetic acid;3-[1-(4-isocyanophenyl)-2-methyl-3-(2-pyrrolidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanamide;3-[1-(4-isocyanophenyl)-2-methyl-3-[2-[4-[(trifluoromethylsulfonylamino)methyl]piperidin-1-yl]acetyl]pyrrolo[3,2-b]pyridin-6-yl]propanamide (PubChem CID 167577550) has the molecular formula C74H77BrClF3N14O9S and a molecular weight of 1510.94 g/mol. Its IUPAC name is 2-[1-[2-[6-bromo-1-(4-chlorophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-4-yl]acetic acid;3-[1-(4-isocyanophenyl)-2-methyl-3-(2-pyrrolidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanamide;3-[1-(4-isocyanophenyl)-2-methyl-3-[2-[4-[(trifluoromethylsulfonylamino)methyl]piperidin-1-yl]acetyl]pyrrolo[3,2-b]pyridin-6-yl]propanamide.

Molecular Properties

• Compound Name: 2-[1-[2-[6-bromo-1-(4-chlorophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-4-yl]acetic acid;3-[1-(4-isocyanophenyl)-2-methyl-3-(2-pyrrolidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanamide;3-[1-(4-isocyanophenyl)-2-methyl-3-[2-[4-[(trifluoromethylsulfonylamino)methyl]piperidin-1-yl]acetyl]pyrrolo[3,2-b]pyridin-6-yl]propanamide
• PubChem CID: 167577550
• Molecular Formula: C74H77BrClF3N14O9S
• Molecular Weight: 1510.94 g/mol
• Exact Mass: 1508.45
• IUPAC Name: 2-[1-[2-[6-bromo-1-(4-chlorophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-4-yl]acetic acid;3-[1-(4-isocyanophenyl)-2-methyl-3-(2-pyrrolidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanamide;3-[1-(4-isocyanophenyl)-2-methyl-3-[2-[4-[(trifluoromethylsulfonylamino)methyl]piperidin-1-yl]acetyl]pyrrolo[3,2-b]pyridin-6-yl]propanamide
• SMILES: Cc1c(C(=O)CN2CCC(CC(=O)O)CC2)c2ncc(Br)cc2n1-c1ccc(Cl)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC(CNS(=O)(=O)C(F)(F)F)CC3)c3ncc(CCC(N)=O)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCC3)c3ncc(CCC(N)=O)cc32)cc1
• InChI: InChI=1S/C27H29F3N6O4S.C24H25N5O2.C23H23BrClN3O3/c1-17-25(23(37)16-35-11-9-18(10-12-35)15-34-41(39,40)27(28,29)30)26-22(13-19(14-33-26)3-8-24(31)38)36(17)21-6-4-20(32-2)5-7-21;1-16-23(21(30)15-28-11-3-4-12-28)24-20(13-17(14-27-24)5-10-22(25)31)29(16)19-8-6-18(26-2)7-9-19;1-14-22(20(29)13-27-8-6-15(7-9-27)10-21(30)31)23-19(11-16(24)12-26-23)28(14)18-4-2-17(25)3-5-18/h4-7,13-14,18,34H,3,8-12,15-16H2,1H3,(H2,31,38);6-9,13-14H,3-5,10-12,15H2,1H3,(H2,25,31);2-5,11-12,15H,6-10,13H2,1H3,(H,30,31)
• InChIKey: GSWKNROKKRXRSM-UHFFFAOYSA-N
• XLogP: 12.34
• TPSA: 292.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 23
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1510.94
LogP ≤ 5	12.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[6-bromo-1-(4-chlorophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-4-yl]acetic acid;3-[1-(4-isocyanophenyl)-2-methyl-3-(2-pyrrolidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanamide;3-[1-(4-isocyanophenyl)-2-methyl-3-[2-[4-[(trifluoromethylsulfonylamino)methyl]piperidin-1-yl]acetyl]pyrrolo[3,2-b]pyridin-6-yl]propanamide?

The IUPAC name of 2-[1-[2-[6-bromo-1-(4-chlorophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-4-yl]acetic acid;3-[1-(4-isocyanophenyl)-2-methyl-3-(2-pyrrolidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanamide;3-[1-(4-isocyanophenyl)-2-methyl-3-[2-[4-[(trifluoromethylsulfonylamino)methyl]piperidin-1-yl]acetyl]pyrrolo[3,2-b]pyridin-6-yl]propanamide (CID 167577550) is 2-[1-[2-[6-bromo-1-(4-chlorophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-4-yl]acetic acid;3-[1-(4-isocyanophenyl)-2-methyl-3-(2-pyrrolidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanamide;3-[1-(4-isocyanophenyl)-2-methyl-3-[2-[4-[(trifluoromethylsulfonylamino)methyl]piperidin-1-yl]acetyl]pyrrolo[3,2-b]pyridin-6-yl]propanamide.

What is the SMILES notation for 2-[1-[2-[6-bromo-1-(4-chlorophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-4-yl]acetic acid;3-[1-(4-isocyanophenyl)-2-methyl-3-(2-pyrrolidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanamide;3-[1-(4-isocyanophenyl)-2-methyl-3-[2-[4-[(trifluoromethylsulfonylamino)methyl]piperidin-1-yl]acetyl]pyrrolo[3,2-b]pyridin-6-yl]propanamide?

The canonical SMILES for 2-[1-[2-[6-bromo-1-(4-chlorophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-4-yl]acetic acid;3-[1-(4-isocyanophenyl)-2-methyl-3-(2-pyrrolidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanamide;3-[1-(4-isocyanophenyl)-2-methyl-3-[2-[4-[(trifluoromethylsulfonylamino)methyl]piperidin-1-yl]acetyl]pyrrolo[3,2-b]pyridin-6-yl]propanamide is Cc1c(C(=O)CN2CCC(CC(=O)O)CC2)c2ncc(Br)cc2n1-c1ccc(Cl)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC(CNS(=O)(=O)C(F)(F)F)CC3)c3ncc(CCC(N)=O)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCC3)c3ncc(CCC(N)=O)cc32)cc1.

What is the InChIKey of 2-[1-[2-[6-bromo-1-(4-chlorophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-4-yl]acetic acid;3-[1-(4-isocyanophenyl)-2-methyl-3-(2-pyrrolidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanamide;3-[1-(4-isocyanophenyl)-2-methyl-3-[2-[4-[(trifluoromethylsulfonylamino)methyl]piperidin-1-yl]acetyl]pyrrolo[3,2-b]pyridin-6-yl]propanamide?

The InChIKey is GSWKNROKKRXRSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N6O4S.C24H25N5O2.C23H23BrClN3O3/c1-17-25(23(37)16-35-11-9-18(10-12-35)15-34-41(39,40)27(28,29)30)26-22(13-19(14-33-26)3-8-24(31)38)36(17)21-6-4-20(32-2)5-7-21;1-16-23(21(30)15-28-11-3-4-12-28)24-20(13-17(14-27-24)5-10-22(25)31)29(16)19-8-6-18(26-2)7-9-19;1-14-22(20(29)13-27-8-6-15(7-9-27)10-21(30)31)23-19(11-16(24)12-26-23)28(14)18-4-2-17(25)3-5-18/h4-7,13-14,18,34H,3,8-12,15-16H2,1H3,(H2,31,38);6-9,13-14H,3-5,10-12,15H2,1H3,(H2,25,31);2-5,11-12,15H,6-10,13H2,1H3,(H,30,31).

What are the key properties of 2-[1-[2-[6-bromo-1-(4-chlorophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-4-yl]acetic acid;3-[1-(4-isocyanophenyl)-2-methyl-3-(2-pyrrolidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanamide;3-[1-(4-isocyanophenyl)-2-methyl-3-[2-[4-[(trifluoromethylsulfonylamino)methyl]piperidin-1-yl]acetyl]pyrrolo[3,2-b]pyridin-6-yl]propanamide?

2-[1-[2-[6-bromo-1-(4-chlorophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-4-yl]acetic acid;3-[1-(4-isocyanophenyl)-2-methyl-3-(2-pyrrolidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanamide;3-[1-(4-isocyanophenyl)-2-methyl-3-[2-[4-[(trifluoromethylsulfonylamino)methyl]piperidin-1-yl]acetyl]pyrrolo[3,2-b]pyridin-6-yl]propanamide has a molecular weight of 1510.94 g/mol, XLogP of 12.34, 23 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-[6-bromo-1-(4-chlorophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-4-yl]acetic acid;3-[1-(4-isocyanophenyl)-2-methyl-3-(2-pyrrolidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanamide;3-[1-(4-isocyanophenyl)-2-methyl-3-[2-[4-[(trifluoromethylsulfonylamino)methyl]piperidin-1-yl]acetyl]pyrrolo[3,2-b]pyridin-6-yl]propanamide is sourced from PubChem (CID 167577550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).