1-[6-bromo-1-[(6-ethyl-5-methylpyrimidin-4-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-4-fluorobutan-1-one;(4S)-1-[1-[[5-(1,1-difluoroethyl)-2-methoxy-3-pyridinyl]methyl]-6-methylpyrrolo[3,2-b]pyridin-3-yl]-4-fluoropentan-1-one;4-fluoro-1-[6-fluoro-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]butan-1-one;6-methyl-1-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-N-propylpyrrolo[3,2-b]pyridine-3-carboxamide

C80H85BrF9N15O7 — CID 160506266

About 1-[6-bromo-1-[(6-ethyl-5-methylpyrimidin-4-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-4-fluorobutan-1-one;(4S)-1-[1-[[5-(1,1-difluoroethyl)-2-methoxy-3-pyridinyl]methyl]-6-methylpyrrolo[3,2-b]pyridin-3-yl]-4-fluoropentan-1-one;4-fluoro-1-[6-fluoro-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]butan-1-one;6-methyl-1-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-N-propylpyrrolo[3,2-b]pyridine-3-carboxamide

1-[6-bromo-1-[(6-ethyl-5-methylpyrimidin-4-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-4-fluorobutan-1-one;(4S)-1-[1-[[5-(1,1-difluoroethyl)-2-methoxy-3-pyridinyl]methyl]-6-methylpyrrolo[3,2-b]pyridin-3-yl]-4-fluoropentan-1-one;4-fluoro-1-[6-fluoro-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]butan-1-one;6-methyl-1-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-N-propylpyrrolo[3,2-b]pyridine-3-carboxamide (PubChem CID 160506266) has the molecular formula C80H85BrF9N15O7 and a molecular weight of 1619.54 g/mol. Its IUPAC name is 1-[6-bromo-1-[(6-ethyl-5-methylpyrimidin-4-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-4-fluorobutan-1-one;(4S)-1-[1-[[5-(1,1-difluoroethyl)-2-methoxy-3-pyridinyl]methyl]-6-methylpyrrolo[3,2-b]pyridin-3-yl]-4-fluoropentan-1-one;4-fluoro-1-[6-fluoro-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]butan-1-one;6-methyl-1-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-N-propylpyrrolo[3,2-b]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[6-bromo-1-[(6-ethyl-5-methylpyrimidin-4-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-4-fluorobutan-1-one;(4S)-1-[1-[[5-(1,1-difluoroethyl)-2-methoxy-3-pyridinyl]methyl]-6-methylpyrrolo[3,2-b]pyridin-3-yl]-4-fluoropentan-1-one;4-fluoro-1-[6-fluoro-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]butan-1-one;6-methyl-1-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-N-propylpyrrolo[3,2-b]pyridine-3-carboxamide
• PubChem CID: 160506266
• Molecular Formula: C80H85BrF9N15O7
• Molecular Weight: 1619.54 g/mol
• Exact Mass: 1617.58
• IUPAC Name: 1-[6-bromo-1-[(6-ethyl-5-methylpyrimidin-4-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-4-fluorobutan-1-one;(4S)-1-[1-[[5-(1,1-difluoroethyl)-2-methoxy-3-pyridinyl]methyl]-6-methylpyrrolo[3,2-b]pyridin-3-yl]-4-fluoropentan-1-one;4-fluoro-1-[6-fluoro-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]butan-1-one;6-methyl-1-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-N-propylpyrrolo[3,2-b]pyridine-3-carboxamide
• SMILES: CCCNC(=O)c1cn(Cc2nccc(OCC(F)(F)F)c2C)c2cc(C)cnc12.CCc1ncnc(Cn2cc(C(=O)CCCF)c3ncc(Br)cc32)c1C.COc1ncc(C(C)(F)F)cc1Cn1cc(C(=O)CC[C@H](C)F)c2ncc(C)cc21.COc1ncnc(Cn2cc(C(=O)CCCF)c3ncc(F)cc32)c1C
• InChI: InChI=1S/C22H24F3N3O2.C21H23F3N4O2.C19H20BrFN4O.C18H18F2N4O2/c1-13-7-18-20(26-9-13)17(19(29)6-5-14(2)23)12-28(18)11-15-8-16(22(3,24)25)10-27-21(15)30-4;1-4-6-26-20(29)15-10-28(17-8-13(2)9-27-19(15)17)11-16-14(3)18(5-7-25-16)30-12-21(22,23)24;1-3-15-12(2)16(24-11-23-15)10-25-9-14(18(26)5-4-6-21)19-17(25)7-13(20)8-22-19;1-11-14(22-10-23-18(11)26-2)9-24-8-13(16(25)4-3-5-19)17-15(24)6-12(20)7-21-17/h7-10,12,14H,5-6,11H2,1-4H3;5,7-10H,4,6,11-12H2,1-3H3,(H,26,29);7-9,11H,3-6,10H2,1-2H3;6-8,10H,3-5,9H2,1-2H3/t14-;;;/m0.../s1
• InChIKey: QSLHBMBEHVWSIR-ZSOSHZMMSA-N
• XLogP: 17.11
• TPSA: 256.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 29
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1619.54
LogP ≤ 5	17.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 1-[6-bromo-1-[(6-ethyl-5-methylpyrimidin-4-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-4-fluorobutan-1-one;(4S)-1-[1-[[5-(1,1-difluoroethyl)-2-methoxy-3-pyridinyl]methyl]-6-methylpyrrolo[3,2-b]pyridin-3-yl]-4-fluoropentan-1-one;4-fluoro-1-[6-fluoro-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]butan-1-one;6-methyl-1-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-N-propylpyrrolo[3,2-b]pyridine-3-carboxamide?

The IUPAC name of 1-[6-bromo-1-[(6-ethyl-5-methylpyrimidin-4-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-4-fluorobutan-1-one;(4S)-1-[1-[[5-(1,1-difluoroethyl)-2-methoxy-3-pyridinyl]methyl]-6-methylpyrrolo[3,2-b]pyridin-3-yl]-4-fluoropentan-1-one;4-fluoro-1-[6-fluoro-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]butan-1-one;6-methyl-1-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-N-propylpyrrolo[3,2-b]pyridine-3-carboxamide (CID 160506266) is 1-[6-bromo-1-[(6-ethyl-5-methylpyrimidin-4-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-4-fluorobutan-1-one;(4S)-1-[1-[[5-(1,1-difluoroethyl)-2-methoxy-3-pyridinyl]methyl]-6-methylpyrrolo[3,2-b]pyridin-3-yl]-4-fluoropentan-1-one;4-fluoro-1-[6-fluoro-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]butan-1-one;6-methyl-1-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-N-propylpyrrolo[3,2-b]pyridine-3-carboxamide.

What is the SMILES notation for 1-[6-bromo-1-[(6-ethyl-5-methylpyrimidin-4-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-4-fluorobutan-1-one;(4S)-1-[1-[[5-(1,1-difluoroethyl)-2-methoxy-3-pyridinyl]methyl]-6-methylpyrrolo[3,2-b]pyridin-3-yl]-4-fluoropentan-1-one;4-fluoro-1-[6-fluoro-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]butan-1-one;6-methyl-1-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-N-propylpyrrolo[3,2-b]pyridine-3-carboxamide?

The canonical SMILES for 1-[6-bromo-1-[(6-ethyl-5-methylpyrimidin-4-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-4-fluorobutan-1-one;(4S)-1-[1-[[5-(1,1-difluoroethyl)-2-methoxy-3-pyridinyl]methyl]-6-methylpyrrolo[3,2-b]pyridin-3-yl]-4-fluoropentan-1-one;4-fluoro-1-[6-fluoro-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]butan-1-one;6-methyl-1-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-N-propylpyrrolo[3,2-b]pyridine-3-carboxamide is CCCNC(=O)c1cn(Cc2nccc(OCC(F)(F)F)c2C)c2cc(C)cnc12.CCc1ncnc(Cn2cc(C(=O)CCCF)c3ncc(Br)cc32)c1C.COc1ncc(C(C)(F)F)cc1Cn1cc(C(=O)CC[C@H](C)F)c2ncc(C)cc21.COc1ncnc(Cn2cc(C(=O)CCCF)c3ncc(F)cc32)c1C.

What is the InChIKey of 1-[6-bromo-1-[(6-ethyl-5-methylpyrimidin-4-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-4-fluorobutan-1-one;(4S)-1-[1-[[5-(1,1-difluoroethyl)-2-methoxy-3-pyridinyl]methyl]-6-methylpyrrolo[3,2-b]pyridin-3-yl]-4-fluoropentan-1-one;4-fluoro-1-[6-fluoro-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]butan-1-one;6-methyl-1-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-N-propylpyrrolo[3,2-b]pyridine-3-carboxamide?

The InChIKey is QSLHBMBEHVWSIR-ZSOSHZMMSA-N. The full InChI is InChI=1S/C22H24F3N3O2.C21H23F3N4O2.C19H20BrFN4O.C18H18F2N4O2/c1-13-7-18-20(26-9-13)17(19(29)6-5-14(2)23)12-28(18)11-15-8-16(22(3,24)25)10-27-21(15)30-4;1-4-6-26-20(29)15-10-28(17-8-13(2)9-27-19(15)17)11-16-14(3)18(5-7-25-16)30-12-21(22,23)24;1-3-15-12(2)16(24-11-23-15)10-25-9-14(18(26)5-4-6-21)19-17(25)7-13(20)8-22-19;1-11-14(22-10-23-18(11)26-2)9-24-8-13(16(25)4-3-5-19)17-15(24)6-12(20)7-21-17/h7-10,12,14H,5-6,11H2,1-4H3;5,7-10H,4,6,11-12H2,1-3H3,(H,26,29);7-9,11H,3-6,10H2,1-2H3;6-8,10H,3-5,9H2,1-2H3/t14-;;;/m0.../s1.

What are the key properties of 1-[6-bromo-1-[(6-ethyl-5-methylpyrimidin-4-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-4-fluorobutan-1-one;(4S)-1-[1-[[5-(1,1-difluoroethyl)-2-methoxy-3-pyridinyl]methyl]-6-methylpyrrolo[3,2-b]pyridin-3-yl]-4-fluoropentan-1-one;4-fluoro-1-[6-fluoro-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]butan-1-one;6-methyl-1-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-N-propylpyrrolo[3,2-b]pyridine-3-carboxamide?

1-[6-bromo-1-[(6-ethyl-5-methylpyrimidin-4-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-4-fluorobutan-1-one;(4S)-1-[1-[[5-(1,1-difluoroethyl)-2-methoxy-3-pyridinyl]methyl]-6-methylpyrrolo[3,2-b]pyridin-3-yl]-4-fluoropentan-1-one;4-fluoro-1-[6-fluoro-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]butan-1-one;6-methyl-1-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-N-propylpyrrolo[3,2-b]pyridine-3-carboxamide has a molecular weight of 1619.54 g/mol, XLogP of 17.11, 29 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-bromo-1-[(6-ethyl-5-methylpyrimidin-4-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-4-fluorobutan-1-one;(4S)-1-[1-[[5-(1,1-difluoroethyl)-2-methoxy-3-pyridinyl]methyl]-6-methylpyrrolo[3,2-b]pyridin-3-yl]-4-fluoropentan-1-one;4-fluoro-1-[6-fluoro-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]butan-1-one;6-methyl-1-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-N-propylpyrrolo[3,2-b]pyridine-3-carboxamide is sourced from PubChem (CID 160506266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).