2-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-4-(3,5-difluorophenyl)cyclopentan-1-one;1-(4-bromo-3-methylphenyl)-4-(3,5-difluorophenyl)pyrrolidin-2-one;4-(3,5-difluorophenyl)-1-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one;4-(3,5-difluorophenyl)pyrrolidin-2-one

C75H71BBrF8N7O6 — CID 160878796

About 2-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-4-(3,5-difluorophenyl)cyclopentan-1-one;1-(4-bromo-3-methylphenyl)-4-(3,5-difluorophenyl)pyrrolidin-2-one;4-(3,5-difluorophenyl)-1-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one;4-(3,5-difluorophenyl)pyrrolidin-2-one

2-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-4-(3,5-difluorophenyl)cyclopentan-1-one;1-(4-bromo-3-methylphenyl)-4-(3,5-difluorophenyl)pyrrolidin-2-one;4-(3,5-difluorophenyl)-1-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one;4-(3,5-difluorophenyl)pyrrolidin-2-one (PubChem CID 160878796) has the molecular formula C75H71BBrF8N7O6 and a molecular weight of 1409.14 g/mol. Its IUPAC name is 2-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-4-(3,5-difluorophenyl)cyclopentan-1-one;1-(4-bromo-3-methylphenyl)-4-(3,5-difluorophenyl)pyrrolidin-2-one;4-(3,5-difluorophenyl)-1-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one;4-(3,5-difluorophenyl)pyrrolidin-2-one.

Molecular Properties

• Compound Name: 2-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-4-(3,5-difluorophenyl)cyclopentan-1-one;1-(4-bromo-3-methylphenyl)-4-(3,5-difluorophenyl)pyrrolidin-2-one;4-(3,5-difluorophenyl)-1-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one;4-(3,5-difluorophenyl)pyrrolidin-2-one
• PubChem CID: 160878796
• Molecular Formula: C75H71BBrF8N7O6
• Molecular Weight: 1409.14 g/mol
• Exact Mass: 1407.46
• IUPAC Name: 2-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-4-(3,5-difluorophenyl)cyclopentan-1-one;1-(4-bromo-3-methylphenyl)-4-(3,5-difluorophenyl)pyrrolidin-2-one;4-(3,5-difluorophenyl)-1-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one;4-(3,5-difluorophenyl)pyrrolidin-2-one
• SMILES: Cc1cc(C2CC(c3cc(F)cc(F)c3)CC2=O)ccc1-c1cn(C)c2ncnc(N)c12.Cc1cc(N2CC(c3cc(F)cc(F)c3)CC2=O)ccc1B1OC(C)(C)C(C)(C)O1.Cc1cc(N2CC(c3cc(F)cc(F)c3)CC2=O)ccc1Br.O=C1CC(c2cc(F)cc(F)c2)CN1
• InChI: InChI=1S/C25H22F2N4O.C23H26BF2NO3.C17H14BrF2NO.C10H9F2NO/c1-13-5-14(20-8-16(9-22(20)32)15-6-17(26)10-18(27)7-15)3-4-19(13)21-11-31(2)25-23(21)24(28)29-12-30-25;1-14-8-19(6-7-20(14)24-29-22(2,3)23(4,5)30-24)27-13-16(11-21(27)28)15-9-17(25)12-18(26)10-15;1-10-4-15(2-3-16(10)18)21-9-12(7-17(21)22)11-5-13(19)8-14(20)6-11;11-8-1-6(2-9(12)4-8)7-3-10(14)13-5-7/h3-7,10-12,16,20H,8-9H2,1-2H3,(H2,28,29,30);6-10,12,16H,11,13H2,1-5H3;2-6,8,12H,7,9H2,1H3;1-2,4,7H,3,5H2,(H,13,14)
• InChIKey: SMTIZUSKJMIPHE-UHFFFAOYSA-N
• XLogP: 15.25
• TPSA: 161.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1409.14
LogP ≤ 5	15.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-4-(3,5-difluorophenyl)cyclopentan-1-one;1-(4-bromo-3-methylphenyl)-4-(3,5-difluorophenyl)pyrrolidin-2-one;4-(3,5-difluorophenyl)-1-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one;4-(3,5-difluorophenyl)pyrrolidin-2-one?

The IUPAC name of 2-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-4-(3,5-difluorophenyl)cyclopentan-1-one;1-(4-bromo-3-methylphenyl)-4-(3,5-difluorophenyl)pyrrolidin-2-one;4-(3,5-difluorophenyl)-1-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one;4-(3,5-difluorophenyl)pyrrolidin-2-one (CID 160878796) is 2-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-4-(3,5-difluorophenyl)cyclopentan-1-one;1-(4-bromo-3-methylphenyl)-4-(3,5-difluorophenyl)pyrrolidin-2-one;4-(3,5-difluorophenyl)-1-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one;4-(3,5-difluorophenyl)pyrrolidin-2-one.

What is the SMILES notation for 2-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-4-(3,5-difluorophenyl)cyclopentan-1-one;1-(4-bromo-3-methylphenyl)-4-(3,5-difluorophenyl)pyrrolidin-2-one;4-(3,5-difluorophenyl)-1-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one;4-(3,5-difluorophenyl)pyrrolidin-2-one?

The canonical SMILES for 2-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-4-(3,5-difluorophenyl)cyclopentan-1-one;1-(4-bromo-3-methylphenyl)-4-(3,5-difluorophenyl)pyrrolidin-2-one;4-(3,5-difluorophenyl)-1-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one;4-(3,5-difluorophenyl)pyrrolidin-2-one is Cc1cc(C2CC(c3cc(F)cc(F)c3)CC2=O)ccc1-c1cn(C)c2ncnc(N)c12.Cc1cc(N2CC(c3cc(F)cc(F)c3)CC2=O)ccc1B1OC(C)(C)C(C)(C)O1.Cc1cc(N2CC(c3cc(F)cc(F)c3)CC2=O)ccc1Br.O=C1CC(c2cc(F)cc(F)c2)CN1.

What is the InChIKey of 2-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-4-(3,5-difluorophenyl)cyclopentan-1-one;1-(4-bromo-3-methylphenyl)-4-(3,5-difluorophenyl)pyrrolidin-2-one;4-(3,5-difluorophenyl)-1-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one;4-(3,5-difluorophenyl)pyrrolidin-2-one?

The InChIKey is SMTIZUSKJMIPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N4O.C23H26BF2NO3.C17H14BrF2NO.C10H9F2NO/c1-13-5-14(20-8-16(9-22(20)32)15-6-17(26)10-18(27)7-15)3-4-19(13)21-11-31(2)25-23(21)24(28)29-12-30-25;1-14-8-19(6-7-20(14)24-29-22(2,3)23(4,5)30-24)27-13-16(11-21(27)28)15-9-17(25)12-18(26)10-15;1-10-4-15(2-3-16(10)18)21-9-12(7-17(21)22)11-5-13(19)8-14(20)6-11;11-8-1-6(2-9(12)4-8)7-3-10(14)13-5-7/h3-7,10-12,16,20H,8-9H2,1-2H3,(H2,28,29,30);6-10,12,16H,11,13H2,1-5H3;2-6,8,12H,7,9H2,1H3;1-2,4,7H,3,5H2,(H,13,14).

What are the key properties of 2-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-4-(3,5-difluorophenyl)cyclopentan-1-one;1-(4-bromo-3-methylphenyl)-4-(3,5-difluorophenyl)pyrrolidin-2-one;4-(3,5-difluorophenyl)-1-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one;4-(3,5-difluorophenyl)pyrrolidin-2-one?

2-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-4-(3,5-difluorophenyl)cyclopentan-1-one;1-(4-bromo-3-methylphenyl)-4-(3,5-difluorophenyl)pyrrolidin-2-one;4-(3,5-difluorophenyl)-1-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one;4-(3,5-difluorophenyl)pyrrolidin-2-one has a molecular weight of 1409.14 g/mol, XLogP of 15.25, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-4-(3,5-difluorophenyl)cyclopentan-1-one;1-(4-bromo-3-methylphenyl)-4-(3,5-difluorophenyl)pyrrolidin-2-one;4-(3,5-difluorophenyl)-1-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one;4-(3,5-difluorophenyl)pyrrolidin-2-one is sourced from PubChem (CID 160878796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).