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;2-(2-fluoro-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(5-fluoro-2H-pyrrol-2-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane;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

C104H102F10N23O5+ — CID 161158324

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;2-(2-fluoro-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(5-fluoro-2H-pyrrol-2-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane;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;2-(2-fluoro-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(5-fluoro-2H-pyrrol-2-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane;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 161158324) has the molecular formula C104H102F10N23O5+ and a molecular weight of 1944.10 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;2-(2-fluoro-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(5-fluoro-2H-pyrrol-2-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane;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;2-(2-fluoro-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(5-fluoro-2H-pyrrol-2-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane;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: 161158324
• Molecular Formula: C104H102F10N23O5+
• Molecular Weight: 1944.10 g/mol
• Exact Mass: 1942.83
• 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;2-(2-fluoro-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(5-fluoro-2H-pyrrol-2-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane;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: C.C.C.C.CC(C)c1ncccc1-c1ncc2c(n1)N(Cc1ccc(C3C=CC(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.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/C26H23F3N6O2.C26H25F2N6O.C25H22FN5O.C23H16F4N6O.4CH4/c1-15(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)23-19(4-3-11-27-23)24-28-13-18-12-22(32)31(25(18)30-24)14-16-5-7-17(8-6-16)20-9-10-21(26)29-20;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;;;;/h4-10,12-13,15H,11,14H2,1-3H3;4-10,12,14-15,23,25H,11,13H2,1-3H3;3-11,13,15,20H,12,14H2,1-2H3;2-8,10,12H,9,11H2,1H3;4*1H4/q;+1
• InChIKey: XTOYEXBEJCEALE-UHFFFAOYSA-N
• XLogP: 20.61
• TPSA: 308.52 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 21
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1944.10
LogP ≤ 5	20.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

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;2-(2-fluoro-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(5-fluoro-2H-pyrrol-2-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane;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;2-(2-fluoro-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(5-fluoro-2H-pyrrol-2-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane;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 161158324) 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;2-(2-fluoro-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(5-fluoro-2H-pyrrol-2-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane;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;2-(2-fluoro-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(5-fluoro-2H-pyrrol-2-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane;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;2-(2-fluoro-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(5-fluoro-2H-pyrrol-2-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane;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 C.C.C.C.CC(C)c1ncccc1-c1ncc2c(n1)N(Cc1ccc(C3C=CC(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.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;2-(2-fluoro-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(5-fluoro-2H-pyrrol-2-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane;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 XTOYEXBEJCEALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N6O2.C26H25F2N6O.C25H22FN5O.C23H16F4N6O.4CH4/c1-15(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)23-19(4-3-11-27-23)24-28-13-18-12-22(32)31(25(18)30-24)14-16-5-7-17(8-6-16)20-9-10-21(26)29-20;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;;;;/h4-10,12-13,15H,11,14H2,1-3H3;4-10,12,14-15,23,25H,11,13H2,1-3H3;3-11,13,15,20H,12,14H2,1-2H3;2-8,10,12H,9,11H2,1H3;4*1H4/q;+1;;;;;;.

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;2-(2-fluoro-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(5-fluoro-2H-pyrrol-2-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane;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;2-(2-fluoro-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(5-fluoro-2H-pyrrol-2-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane;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 1944.10 g/mol, XLogP of 20.61, 21 rotatable bonds, 0 hydrogen bond donors, and 23 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;2-(2-fluoro-3-pyridinyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(5-fluoro-2H-pyrrol-2-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane;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 161158324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).