2-(2-cyclopropyl-3-pyridinyl)-7-[[4-[1-(oxetan-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2,2-difluoro-1,3-benzodioxol-4-yl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(difluoromethoxy)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane;2-(1-methyl-2,3-dihydroindol-7-yl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one

C₁₀₈H₉₅F₁₆N₂₃O₈ — CID 158612513

About 2-(2-cyclopropyl-3-pyridinyl)-7-[[4-[1-(oxetan-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2,2-difluoro-1,3-benzodioxol-4-yl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(difluoromethoxy)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane;2-(1-methyl-2,3-dihydroindol-7-yl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one

2-(2-cyclopropyl-3-pyridinyl)-7-[[4-[1-(oxetan-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2,2-difluoro-1,3-benzodioxol-4-yl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(difluoromethoxy)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane;2-(1-methyl-2,3-dihydroindol-7-yl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 158612513) has the molecular formula C₁₀₈H₉₅F₁₆N₂₃O₈ and a molecular weight of 2147.07 g/mol. Its IUPAC name is 2-(2-cyclopropyl-3-pyridinyl)-7-[[4-[1-(oxetan-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2,2-difluoro-1,3-benzodioxol-4-yl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(difluoromethoxy)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane;2-(1-methyl-2,3-dihydroindol-7-yl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

• Compound Name: 2-(2-cyclopropyl-3-pyridinyl)-7-[[4-[1-(oxetan-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2,2-difluoro-1,3-benzodioxol-4-yl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(difluoromethoxy)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane;2-(1-methyl-2,3-dihydroindol-7-yl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 158612513
• Molecular Formula: C₁₀₈H₉₅F₁₆N₂₃O₈
• Molecular Weight: 2147.07 g/mol
• Exact Mass: 2145.75
• IUPAC Name: 2-(2-cyclopropyl-3-pyridinyl)-7-[[4-[1-(oxetan-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2,2-difluoro-1,3-benzodioxol-4-yl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(difluoromethoxy)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane;2-(1-methyl-2,3-dihydroindol-7-yl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
• SMILES: C.C.C.C.CN1CCc2cccc(-c3ncc4c(n3)N(Cc3ccc(-c5nc(C(F)(F)F)cn5C)cc3)C(=O)C4)c21.Cn1cc(C(F)(F)F)nc1-c1ccc(CN2C(=O)Cc3cnc(-c4cccc5c4OC(F)(F)O5)nc32)cc1.Cn1cc(C(F)(F)F)nc1-c1ccc(CN2C(=O)Cc3cnc(-c4cccnc4OC(F)F)nc32)cc1.O=C1Cc2cnc(-c3cccnc3C3CC3)nc2N1Cc1ccc(-c2nc(C(F)(F)F)cn2C2COC2)cc1
• InChI: InChI=1S/C28H23F3N6O2.C27H23F3N6O.C25H16F5N5O3.C24H17F5N6O2.4CH4/c29-28(30,31)22-13-36(20-14-39-15-20)26(34-22)18-5-3-16(4-6-18)12-37-23(38)10-19-11-33-25(35-27(19)37)21-2-1-9-32-24(21)17-7-8-17;1-34-11-10-17-4-3-5-20(23(17)34)24-31-13-19-12-22(37)36(26(19)33-24)14-16-6-8-18(9-7-16)25-32-21(15-35(25)2)27(28,29)30;1-34-12-18(24(26,27)28)32-22(34)14-7-5-13(6-8-14)11-35-19(36)9-15-10-31-21(33-23(15)35)16-3-2-4-17-20(16)38-25(29,30)37-17;1-34-12-17(24(27,28)29)32-20(34)14-6-4-13(5-7-14)11-35-18(36)9-15-10-31-19(33-21(15)35)16-3-2-8-30-22(16)37-23(25)26;;;;/h1-6,9,11,13,17,20H,7-8,10,12,14-15H2;3-9,13,15H,10-12,14H2,1-2H3;2-8,10,12H,9,11H2,1H3;2-8,10,12,23H,9,11H2,1H3;4*1H4
• InChIKey: HWZWUOYWMBKWBT-UHFFFAOYSA-N
• XLogP: 21.77
• TPSA: 321.58 Ų
• H-Bond Acceptors: 27
• Rotatable Bonds: 20
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2147.07
LogP ≤ 5	21.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclopropyl-3-pyridinyl)-7-[[4-[1-(oxetan-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2,2-difluoro-1,3-benzodioxol-4-yl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(difluoromethoxy)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane;2-(1-methyl-2,3-dihydroindol-7-yl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?

The IUPAC name of 2-(2-cyclopropyl-3-pyridinyl)-7-[[4-[1-(oxetan-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2,2-difluoro-1,3-benzodioxol-4-yl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(difluoromethoxy)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane;2-(1-methyl-2,3-dihydroindol-7-yl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 158612513) is 2-(2-cyclopropyl-3-pyridinyl)-7-[[4-[1-(oxetan-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2,2-difluoro-1,3-benzodioxol-4-yl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(difluoromethoxy)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane;2-(1-methyl-2,3-dihydroindol-7-yl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.

What is the SMILES notation for 2-(2-cyclopropyl-3-pyridinyl)-7-[[4-[1-(oxetan-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2,2-difluoro-1,3-benzodioxol-4-yl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(difluoromethoxy)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane;2-(1-methyl-2,3-dihydroindol-7-yl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?

The canonical SMILES for 2-(2-cyclopropyl-3-pyridinyl)-7-[[4-[1-(oxetan-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2,2-difluoro-1,3-benzodioxol-4-yl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(difluoromethoxy)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane;2-(1-methyl-2,3-dihydroindol-7-yl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is C.C.C.C.CN1CCc2cccc(-c3ncc4c(n3)N(Cc3ccc(-c5nc(C(F)(F)F)cn5C)cc3)C(=O)C4)c21.Cn1cc(C(F)(F)F)nc1-c1ccc(CN2C(=O)Cc3cnc(-c4cccc5c4OC(F)(F)O5)nc32)cc1.Cn1cc(C(F)(F)F)nc1-c1ccc(CN2C(=O)Cc3cnc(-c4cccnc4OC(F)F)nc32)cc1.O=C1Cc2cnc(-c3cccnc3C3CC3)nc2N1Cc1ccc(-c2nc(C(F)(F)F)cn2C2COC2)cc1.

What is the InChIKey of 2-(2-cyclopropyl-3-pyridinyl)-7-[[4-[1-(oxetan-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2,2-difluoro-1,3-benzodioxol-4-yl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(difluoromethoxy)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane;2-(1-methyl-2,3-dihydroindol-7-yl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?

The InChIKey is HWZWUOYWMBKWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N6O2.C27H23F3N6O.C25H16F5N5O3.C24H17F5N6O2.4CH4/c29-28(30,31)22-13-36(20-14-39-15-20)26(34-22)18-5-3-16(4-6-18)12-37-23(38)10-19-11-33-25(35-27(19)37)21-2-1-9-32-24(21)17-7-8-17;1-34-11-10-17-4-3-5-20(23(17)34)24-31-13-19-12-22(37)36(26(19)33-24)14-16-6-8-18(9-7-16)25-32-21(15-35(25)2)27(28,29)30;1-34-12-18(24(26,27)28)32-22(34)14-7-5-13(6-8-14)11-35-19(36)9-15-10-31-21(33-23(15)35)16-3-2-4-17-20(16)38-25(29,30)37-17;1-34-12-17(24(27,28)29)32-20(34)14-6-4-13(5-7-14)11-35-18(36)9-15-10-31-19(33-21(15)35)16-3-2-8-30-22(16)37-23(25)26;;;;/h1-6,9,11,13,17,20H,7-8,10,12,14-15H2;3-9,13,15H,10-12,14H2,1-2H3;2-8,10,12H,9,11H2,1H3;2-8,10,12,23H,9,11H2,1H3;4*1H4.

What are the key properties of 2-(2-cyclopropyl-3-pyridinyl)-7-[[4-[1-(oxetan-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2,2-difluoro-1,3-benzodioxol-4-yl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(difluoromethoxy)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane;2-(1-methyl-2,3-dihydroindol-7-yl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?

2-(2-cyclopropyl-3-pyridinyl)-7-[[4-[1-(oxetan-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2,2-difluoro-1,3-benzodioxol-4-yl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(difluoromethoxy)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane;2-(1-methyl-2,3-dihydroindol-7-yl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 2147.07 g/mol, XLogP of 21.77, 20 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-cyclopropyl-3-pyridinyl)-7-[[4-[1-(oxetan-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2,2-difluoro-1,3-benzodioxol-4-yl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(difluoromethoxy)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane;2-(1-methyl-2,3-dihydroindol-7-yl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 158612513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158612513 — identifiers, structure, computed properties (public domain)

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