7-[[4-[4-(difluoromethyl)-1-methyl-2H-imidazol-1-ium-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(3-fluoropyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-fluoro-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-[(1S)-1-methoxyethyl]phenyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one

C126H109F13N29O7+ — CID 159766922

About 7-[[4-[4-(difluoromethyl)-1-methyl-2H-imidazol-1-ium-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(3-fluoropyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-fluoro-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-[(1S)-1-methoxyethyl]phenyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one

7-[[4-[4-(difluoromethyl)-1-methyl-2H-imidazol-1-ium-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(3-fluoropyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-fluoro-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-[(1S)-1-methoxyethyl]phenyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 159766922) has the molecular formula C126H109F13N29O7+ and a molecular weight of 2388.43 g/mol. Its IUPAC name is 7-[[4-[4-(difluoromethyl)-1-methyl-2H-imidazol-1-ium-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(3-fluoropyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-fluoro-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-[(1S)-1-methoxyethyl]phenyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

• Compound Name: 7-[[4-[4-(difluoromethyl)-1-methyl-2H-imidazol-1-ium-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(3-fluoropyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-fluoro-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-[(1S)-1-methoxyethyl]phenyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 159766922
• Molecular Formula: C126H109F13N29O7+
• Molecular Weight: 2388.43 g/mol
• Exact Mass: 2386.89
• IUPAC Name: 7-[[4-[4-(difluoromethyl)-1-methyl-2H-imidazol-1-ium-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(3-fluoropyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-fluoro-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-[(1S)-1-methoxyethyl]phenyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
• SMILES: CC(C)c1ncccc1-c1ncc2c(n1)N(Cc1ccc(-n3ccc(F)n3)cc1)C(=O)C2.CC(C)c1ncccc1-c1ncc2c(n1)N(Cc1ccc(C3N=C(C(F)F)C=[N+]3C)cc1)C(=O)C2.CO[C@@H](C)c1ccccc1-c1ncc2c(n1)N(Cc1ccc(-c3nc(C(F)(F)F)cn3C)cc1)C(=O)C2.COc1cc(C(F)(F)F)nn1-c1ccc(CN2C(=O)Cc3cnc(-c4cccnc4C(C)C)nc32)cc1.Cn1cc(C(F)(F)F)nc1-c1ccc(CN2C(=O)Cc3cnc(-c4cccnc4F)nc32)cc1
• InChI: InChI=1S/C27H24F3N5O2.C26H23F3N6O2.C26H25F2N6O.C24H21FN6O.C23H16F4N6O/c1-16(37-3)20-6-4-5-7-21(20)24-31-13-19-12-23(36)35(26(19)33-24)14-17-8-10-18(11-9-17)25-32-22(15-34(25)2)27(28,29)30;1-15(2)23-19(5-4-10-30-23)24-31-13-17-11-21(36)34(25(17)32-24)14-16-6-8-18(9-7-16)35-22(37-3)12-20(33-35)26(27,28)29;1-15(2)22-19(5-4-10-29-22)24-30-12-18-11-21(35)34(26(18)32-24)13-16-6-8-17(9-7-16)25-31-20(23(27)28)14-33(25)3;1-15(2)22-19(4-3-10-26-22)23-27-13-17-12-21(32)30(24(17)28-23)14-16-5-7-18(8-6-16)31-11-9-20(25)29-31;1-32-12-17(23(25,26)27)30-21(32)14-6-4-13(5-7-14)11-33-18(34)9-15-10-29-20(31-22(15)33)16-3-2-8-28-19(16)24/h4-11,13,15-16H,12,14H2,1-3H3;4-10,12-13,15H,11,14H2,1-3H3;4-10,12,14-15,23,25H,11,13H2,1-3H3;3-11,13,15H,12,14H2,1-2H3;2-8,10,12H,9,11H2,1H3/q;;+1;;/t16-;;;;/m0..../s1
• InChIKey: IZPBFYHRIJYIIY-FXAGWRDUSA-N
• XLogP: 22.77
• TPSA: 387.12 Ų
• H-Bond Acceptors: 30
• Rotatable Bonds: 27
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2388.43
LogP ≤ 5	22.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[[4-[4-(difluoromethyl)-1-methyl-2H-imidazol-1-ium-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(3-fluoropyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-fluoro-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-[(1S)-1-methoxyethyl]phenyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?

The IUPAC name of 7-[[4-[4-(difluoromethyl)-1-methyl-2H-imidazol-1-ium-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(3-fluoropyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-fluoro-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-[(1S)-1-methoxyethyl]phenyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 159766922) is 7-[[4-[4-(difluoromethyl)-1-methyl-2H-imidazol-1-ium-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(3-fluoropyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-fluoro-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-[(1S)-1-methoxyethyl]phenyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one.

What is the SMILES notation for 7-[[4-[4-(difluoromethyl)-1-methyl-2H-imidazol-1-ium-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(3-fluoropyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-fluoro-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-[(1S)-1-methoxyethyl]phenyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?

The canonical SMILES for 7-[[4-[4-(difluoromethyl)-1-methyl-2H-imidazol-1-ium-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(3-fluoropyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-fluoro-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-[(1S)-1-methoxyethyl]phenyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one is CC(C)c1ncccc1-c1ncc2c(n1)N(Cc1ccc(-n3ccc(F)n3)cc1)C(=O)C2.CC(C)c1ncccc1-c1ncc2c(n1)N(Cc1ccc(C3N=C(C(F)F)C=[N+]3C)cc1)C(=O)C2.CO[C@@H](C)c1ccccc1-c1ncc2c(n1)N(Cc1ccc(-c3nc(C(F)(F)F)cn3C)cc1)C(=O)C2.COc1cc(C(F)(F)F)nn1-c1ccc(CN2C(=O)Cc3cnc(-c4cccnc4C(C)C)nc32)cc1.Cn1cc(C(F)(F)F)nc1-c1ccc(CN2C(=O)Cc3cnc(-c4cccnc4F)nc32)cc1.

What is the InChIKey of 7-[[4-[4-(difluoromethyl)-1-methyl-2H-imidazol-1-ium-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(3-fluoropyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-fluoro-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-[(1S)-1-methoxyethyl]phenyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?

The InChIKey is IZPBFYHRIJYIIY-FXAGWRDUSA-N. The full InChI is InChI=1S/C27H24F3N5O2.C26H23F3N6O2.C26H25F2N6O.C24H21FN6O.C23H16F4N6O/c1-16(37-3)20-6-4-5-7-21(20)24-31-13-19-12-23(36)35(26(19)33-24)14-17-8-10-18(11-9-17)25-32-22(15-34(25)2)27(28,29)30;1-15(2)23-19(5-4-10-30-23)24-31-13-17-11-21(36)34(25(17)32-24)14-16-6-8-18(9-7-16)35-22(37-3)12-20(33-35)26(27,28)29;1-15(2)22-19(5-4-10-29-22)24-30-12-18-11-21(35)34(26(18)32-24)13-16-6-8-17(9-7-16)25-31-20(23(27)28)14-33(25)3;1-15(2)22-19(4-3-10-26-22)23-27-13-17-12-21(32)30(24(17)28-23)14-16-5-7-18(8-6-16)31-11-9-20(25)29-31;1-32-12-17(23(25,26)27)30-21(32)14-6-4-13(5-7-14)11-33-18(34)9-15-10-29-20(31-22(15)33)16-3-2-8-28-19(16)24/h4-11,13,15-16H,12,14H2,1-3H3;4-10,12-13,15H,11,14H2,1-3H3;4-10,12,14-15,23,25H,11,13H2,1-3H3;3-11,13,15H,12,14H2,1-2H3;2-8,10,12H,9,11H2,1H3/q;;+1;;/t16-;;;;/m0..../s1.

What are the key properties of 7-[[4-[4-(difluoromethyl)-1-methyl-2H-imidazol-1-ium-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(3-fluoropyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-fluoro-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-[(1S)-1-methoxyethyl]phenyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?

7-[[4-[4-(difluoromethyl)-1-methyl-2H-imidazol-1-ium-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(3-fluoropyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-fluoro-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-[(1S)-1-methoxyethyl]phenyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 2388.43 g/mol, XLogP of 22.77, 27 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[4-[4-(difluoromethyl)-1-methyl-2H-imidazol-1-ium-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(3-fluoropyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-fluoro-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-[(1S)-1-methoxyethyl]phenyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 159766922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).