2-(2-cyclopropyl-3-pyridinyl)-7-[[4-[4-(trifluoromethyl)-2H-imidazol-1-ium-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(difluoromethyl)phenyl]-7-[[4-[1-methyl-4-(trifluoromethyl)-2H-imidazol-1-ium-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane;2-(1-methylindol-7-yl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-(oxetan-3-yl)-4-(trifluoromethyl)-2H-imidazol-1-ium-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;iodide

C108H102F11IN22O5+2 — CID 158560564

About 2-(2-cyclopropyl-3-pyridinyl)-7-[[4-[4-(trifluoromethyl)-2H-imidazol-1-ium-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(difluoromethyl)phenyl]-7-[[4-[1-methyl-4-(trifluoromethyl)-2H-imidazol-1-ium-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane;2-(1-methylindol-7-yl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-(oxetan-3-yl)-4-(trifluoromethyl)-2H-imidazol-1-ium-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;iodide

2-(2-cyclopropyl-3-pyridinyl)-7-[[4-[4-(trifluoromethyl)-2H-imidazol-1-ium-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(difluoromethyl)phenyl]-7-[[4-[1-methyl-4-(trifluoromethyl)-2H-imidazol-1-ium-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane;2-(1-methylindol-7-yl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-(oxetan-3-yl)-4-(trifluoromethyl)-2H-imidazol-1-ium-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;iodide (PubChem CID 158560564) has the molecular formula C108H102F11IN22O5+2 and a molecular weight of 2124.03 g/mol. Its IUPAC name is 2-(2-cyclopropyl-3-pyridinyl)-7-[[4-[4-(trifluoromethyl)-2H-imidazol-1-ium-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(difluoromethyl)phenyl]-7-[[4-[1-methyl-4-(trifluoromethyl)-2H-imidazol-1-ium-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane;2-(1-methylindol-7-yl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-(oxetan-3-yl)-4-(trifluoromethyl)-2H-imidazol-1-ium-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;iodide.

Molecular Properties

• Compound Name: 2-(2-cyclopropyl-3-pyridinyl)-7-[[4-[4-(trifluoromethyl)-2H-imidazol-1-ium-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(difluoromethyl)phenyl]-7-[[4-[1-methyl-4-(trifluoromethyl)-2H-imidazol-1-ium-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane;2-(1-methylindol-7-yl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-(oxetan-3-yl)-4-(trifluoromethyl)-2H-imidazol-1-ium-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;iodide
• PubChem CID: 158560564
• Molecular Formula: C108H102F11IN22O5+2
• Molecular Weight: 2124.03 g/mol
• Exact Mass: 2122.73
• IUPAC Name: 2-(2-cyclopropyl-3-pyridinyl)-7-[[4-[4-(trifluoromethyl)-2H-imidazol-1-ium-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(difluoromethyl)phenyl]-7-[[4-[1-methyl-4-(trifluoromethyl)-2H-imidazol-1-ium-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane;2-(1-methylindol-7-yl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-(oxetan-3-yl)-4-(trifluoromethyl)-2H-imidazol-1-ium-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;iodide
• SMILES: C.C.C.C.CC(C)c1ccccc1-c1ncc2c(n1)N(Cc1ccc(C3N=C(C(F)(F)F)C=[N+]3C3COC3)cc1)C(=O)C2.C[N+]1=CC(C(F)(F)F)=NC1c1ccc(CN2C(=O)Cc3cnc(-c4ccccc4C(F)F)nc32)cc1.Cn1ccc2cccc(-c3ncc4c(n3)N(Cc3ccc(-n5cccn5)cc3)C(=O)C4)c21.O=C1Cc2cnc(-c3cccnc3C3CC3)nc2N1Cc1ccc(C2N=C(C(F)(F)F)C=[NH+]2)cc1.[I-]
• InChI: InChI=1S/C29H27F3N5O2.C25H19F5N5O.C25H19F3N6O.C25H20N6O.4CH4.HI/c1-17(2)22-5-3-4-6-23(22)26-33-12-20-11-25(38)37(28(20)35-26)13-18-7-9-19(10-8-18)27-34-24(29(30,31)32)14-36(27)21-15-39-16-21;1-34-13-19(25(28,29)30)32-23(34)15-8-6-14(7-9-15)12-35-20(36)10-16-11-31-22(33-24(16)35)18-5-3-2-4-17(18)21(26)27;26-25(27,28)19-12-31-22(32-19)16-5-3-14(4-6-16)13-34-20(35)10-17-11-30-23(33-24(17)34)18-2-1-9-29-21(18)15-7-8-15;1-29-13-10-18-4-2-5-21(23(18)29)24-26-15-19-14-22(32)30(25(19)28-24)16-17-6-8-20(9-7-17)31-12-3-11-27-31;;;;;/h3-10,12,14,17,21,27H,11,13,15-16H2,1-2H3;2-9,11,13,21,23H,10,12H2,1H3;1-6,9,11-12,15,22H,7-8,10,13H2;2-13,15H,14,16H2,1H3;4*1H4;1H/q2*+1
• InChIKey: MBGYPZBLUUCTLO-UHFFFAOYSA-N
• XLogP: 15.88
• TPSA: 286.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2124.03
LogP ≤ 5	15.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclopropyl-3-pyridinyl)-7-[[4-[4-(trifluoromethyl)-2H-imidazol-1-ium-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(difluoromethyl)phenyl]-7-[[4-[1-methyl-4-(trifluoromethyl)-2H-imidazol-1-ium-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane;2-(1-methylindol-7-yl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-(oxetan-3-yl)-4-(trifluoromethyl)-2H-imidazol-1-ium-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;iodide?

The IUPAC name of 2-(2-cyclopropyl-3-pyridinyl)-7-[[4-[4-(trifluoromethyl)-2H-imidazol-1-ium-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(difluoromethyl)phenyl]-7-[[4-[1-methyl-4-(trifluoromethyl)-2H-imidazol-1-ium-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane;2-(1-methylindol-7-yl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-(oxetan-3-yl)-4-(trifluoromethyl)-2H-imidazol-1-ium-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;iodide (CID 158560564) is 2-(2-cyclopropyl-3-pyridinyl)-7-[[4-[4-(trifluoromethyl)-2H-imidazol-1-ium-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(difluoromethyl)phenyl]-7-[[4-[1-methyl-4-(trifluoromethyl)-2H-imidazol-1-ium-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane;2-(1-methylindol-7-yl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-(oxetan-3-yl)-4-(trifluoromethyl)-2H-imidazol-1-ium-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;iodide.

What is the SMILES notation for 2-(2-cyclopropyl-3-pyridinyl)-7-[[4-[4-(trifluoromethyl)-2H-imidazol-1-ium-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(difluoromethyl)phenyl]-7-[[4-[1-methyl-4-(trifluoromethyl)-2H-imidazol-1-ium-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane;2-(1-methylindol-7-yl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-(oxetan-3-yl)-4-(trifluoromethyl)-2H-imidazol-1-ium-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;iodide?

The canonical SMILES for 2-(2-cyclopropyl-3-pyridinyl)-7-[[4-[4-(trifluoromethyl)-2H-imidazol-1-ium-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(difluoromethyl)phenyl]-7-[[4-[1-methyl-4-(trifluoromethyl)-2H-imidazol-1-ium-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane;2-(1-methylindol-7-yl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-(oxetan-3-yl)-4-(trifluoromethyl)-2H-imidazol-1-ium-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;iodide is C.C.C.C.CC(C)c1ccccc1-c1ncc2c(n1)N(Cc1ccc(C3N=C(C(F)(F)F)C=[N+]3C3COC3)cc1)C(=O)C2.C[N+]1=CC(C(F)(F)F)=NC1c1ccc(CN2C(=O)Cc3cnc(-c4ccccc4C(F)F)nc32)cc1.Cn1ccc2cccc(-c3ncc4c(n3)N(Cc3ccc(-n5cccn5)cc3)C(=O)C4)c21.O=C1Cc2cnc(-c3cccnc3C3CC3)nc2N1Cc1ccc(C2N=C(C(F)(F)F)C=[NH+]2)cc1.[I-].

What is the InChIKey of 2-(2-cyclopropyl-3-pyridinyl)-7-[[4-[4-(trifluoromethyl)-2H-imidazol-1-ium-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(difluoromethyl)phenyl]-7-[[4-[1-methyl-4-(trifluoromethyl)-2H-imidazol-1-ium-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane;2-(1-methylindol-7-yl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-(oxetan-3-yl)-4-(trifluoromethyl)-2H-imidazol-1-ium-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;iodide?

The InChIKey is MBGYPZBLUUCTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N5O2.C25H19F5N5O.C25H19F3N6O.C25H20N6O.4CH4.HI/c1-17(2)22-5-3-4-6-23(22)26-33-12-20-11-25(38)37(28(20)35-26)13-18-7-9-19(10-8-18)27-34-24(29(30,31)32)14-36(27)21-15-39-16-21;1-34-13-19(25(28,29)30)32-23(34)15-8-6-14(7-9-15)12-35-20(36)10-16-11-31-22(33-24(16)35)18-5-3-2-4-17(18)21(26)27;26-25(27,28)19-12-31-22(32-19)16-5-3-14(4-6-16)13-34-20(35)10-17-11-30-23(33-24(17)34)18-2-1-9-29-21(18)15-7-8-15;1-29-13-10-18-4-2-5-21(23(18)29)24-26-15-19-14-22(32)30(25(19)28-24)16-17-6-8-20(9-7-17)31-12-3-11-27-31;;;;;/h3-10,12,14,17,21,27H,11,13,15-16H2,1-2H3;2-9,11,13,21,23H,10,12H2,1H3;1-6,9,11-12,15,22H,7-8,10,13H2;2-13,15H,14,16H2,1H3;4*1H4;1H/q2*+1;;;;;;;.

What are the key properties of 2-(2-cyclopropyl-3-pyridinyl)-7-[[4-[4-(trifluoromethyl)-2H-imidazol-1-ium-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(difluoromethyl)phenyl]-7-[[4-[1-methyl-4-(trifluoromethyl)-2H-imidazol-1-ium-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane;2-(1-methylindol-7-yl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-(oxetan-3-yl)-4-(trifluoromethyl)-2H-imidazol-1-ium-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;iodide?

2-(2-cyclopropyl-3-pyridinyl)-7-[[4-[4-(trifluoromethyl)-2H-imidazol-1-ium-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(difluoromethyl)phenyl]-7-[[4-[1-methyl-4-(trifluoromethyl)-2H-imidazol-1-ium-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane;2-(1-methylindol-7-yl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-(oxetan-3-yl)-4-(trifluoromethyl)-2H-imidazol-1-ium-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;iodide has a molecular weight of 2124.03 g/mol, XLogP of 15.88, 20 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-cyclopropyl-3-pyridinyl)-7-[[4-[4-(trifluoromethyl)-2H-imidazol-1-ium-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(difluoromethyl)phenyl]-7-[[4-[1-methyl-4-(trifluoromethyl)-2H-imidazol-1-ium-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane;2-(1-methylindol-7-yl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-(oxetan-3-yl)-4-(trifluoromethyl)-2H-imidazol-1-ium-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;iodide is sourced from PubChem (CID 158560564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).