2-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-4-(3,5-difluorophenyl)cyclopentan-1-one;2-(4-bromo-3-fluorophenyl)-4-(3,5-difluorophenyl)cyclopentan-1-one;4-(3,5-difluorophenyl)pyrrolidin-2-one

C51H40BrF8N5O3 — CID 162105598

IUPAC2-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-4-(3,5-difluorophenyl)cyclopentan-1-one;2-(4-bromo-3-fluorophenyl)-4-(3,5-difluorophenyl)cyclopentan-1-one;4-(3,5-difluorophenyl)pyrrolidin-2-one
SMILESCn1cc(-c2ccc(C3CC(c4cc(F)cc(F)c4)CC3=O)cc2F)c2c(N)ncnc21.O=C1CC(c2cc(F)cc(F)c2)CC1c1ccc(Br)c(F)c1.O=C1CC(c2cc(F)cc(F)c2)CN1
InChIInChI=1S/C24H19F3N4O.C17H12BrF3O.C10H9F2NO/c1-31-10-19(22-23(28)29-11-30-24(22)31)17-3-2-12(7-20(17)27)18-6-14(8-21(18)32)13-4-15(25)9-16(26)5-13;18-15-2-1-9(6-16(15)21)14-5-11(7-17(14)22)10-3-12(19)8-13(20)4-10;11-8-1-6(2-9(12)4-8)7-3-10(14)13-5-7/h2-5,7,9-11,14,18H,6,8H2,1H3,(H2,28,29,30);1-4,6,8,11,14H,5,7H2;1-2,4,7H,3,5H2,(H,13,14)
InChIKeyZFLRZQDZYZNHBL-UHFFFAOYSA-N
MW1002.80 g/mol
LogP11.53
Rot. Bonds6

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

2-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-4-(3,5-difluorophenyl)cyclopentan-1-one;2-(4-bromo-3-fluorophenyl)-4-(3,5-difluorophenyl)cyclopentan-1-one;4-(3,5-difluorophenyl)pyrrolidin-2-one (PubChem CID 162105598) has the molecular formula C51H40BrF8N5O3 and a molecular weight of 1002.80 g/mol. Its IUPAC name is 2-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-4-(3,5-difluorophenyl)cyclopentan-1-one;2-(4-bromo-3-fluorophenyl)-4-(3,5-difluorophenyl)cyclopentan-1-one;4-(3,5-difluorophenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name2-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-4-(3,5-difluorophenyl)cyclopentan-1-one;2-(4-bromo-3-fluorophenyl)-4-(3,5-difluorophenyl)cyclopentan-1-one;4-(3,5-difluorophenyl)pyrrolidin-2-one
PubChem CID162105598
Molecular FormulaC51H40BrF8N5O3
Molecular Weight1002.80 g/mol
Exact Mass1001.22
IUPAC Name2-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-4-(3,5-difluorophenyl)cyclopentan-1-one;2-(4-bromo-3-fluorophenyl)-4-(3,5-difluorophenyl)cyclopentan-1-one;4-(3,5-difluorophenyl)pyrrolidin-2-one
SMILESCn1cc(-c2ccc(C3CC(c4cc(F)cc(F)c4)CC3=O)cc2F)c2c(N)ncnc21.O=C1CC(c2cc(F)cc(F)c2)CC1c1ccc(Br)c(F)c1.O=C1CC(c2cc(F)cc(F)c2)CN1
InChIInChI=1S/C24H19F3N4O.C17H12BrF3O.C10H9F2NO/c1-31-10-19(22-23(28)29-11-30-24(22)31)17-3-2-12(7-20(17)27)18-6-14(8-21(18)32)13-4-15(25)9-16(26)5-13;18-15-2-1-9(6-16(15)21)14-5-11(7-17(14)22)10-3-12(19)8-13(20)4-10;11-8-1-6(2-9(12)4-8)7-3-10(14)13-5-7/h2-5,7,9-11,14,18H,6,8H2,1H3,(H2,28,29,30);1-4,6,8,11,14H,5,7H2;1-2,4,7H,3,5H2,(H,13,14)
InChIKeyZFLRZQDZYZNHBL-UHFFFAOYSA-N
XLogP11.53
TPSA119.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001002.80
LogP ≤ 511.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-4-(3,5-difluorophenyl)cyclopentan-1-one;2-(4-bromo-3-fluorophenyl)-4-(3,5-difluorophenyl)cyclopentan-1-one;4-(3,5-difluorophenyl)pyrrolidin-2-one with MolForge

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Related Compounds

4-[1-[4-(4-Amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]cyclohexyl]pyrrolidin-2-one
CID 135306430
1-[4-(4-Amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-3-phenylpyrrolidin-2-one;1-(4-bromo-3-fluorophenyl)-3-phenylpyrrolidin-2-one;ethane
CID 144918321
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-4-(3,5-difluorophenyl)cyclopentan-1-one;2-(4-bromo-3-fluorophenyl)-4-(3,5-difluorophenyl)cyclopentan-1-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-fluorophenyl]-4-(3,5-difluorophenyl)cyclopentan-1-one;2-(4-bromo-3-fluorophenyl)-4-(3,5-difluorophenyl)cyclopentan-1-one;4-(3,5-difluorophenyl)pyrrolidin-2-one (CID 162105598) is 2-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-4-(3,5-difluorophenyl)cyclopentan-1-one;2-(4-bromo-3-fluorophenyl)-4-(3,5-difluorophenyl)cyclopentan-1-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-fluorophenyl]-4-(3,5-difluorophenyl)cyclopentan-1-one;2-(4-bromo-3-fluorophenyl)-4-(3,5-difluorophenyl)cyclopentan-1-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-fluorophenyl]-4-(3,5-difluorophenyl)cyclopentan-1-one;2-(4-bromo-3-fluorophenyl)-4-(3,5-difluorophenyl)cyclopentan-1-one;4-(3,5-difluorophenyl)pyrrolidin-2-one is Cn1cc(-c2ccc(C3CC(c4cc(F)cc(F)c4)CC3=O)cc2F)c2c(N)ncnc21.O=C1CC(c2cc(F)cc(F)c2)CC1c1ccc(Br)c(F)c1.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-fluorophenyl]-4-(3,5-difluorophenyl)cyclopentan-1-one;2-(4-bromo-3-fluorophenyl)-4-(3,5-difluorophenyl)cyclopentan-1-one;4-(3,5-difluorophenyl)pyrrolidin-2-one?
The InChIKey is ZFLRZQDZYZNHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N4O.C17H12BrF3O.C10H9F2NO/c1-31-10-19(22-23(28)29-11-30-24(22)31)17-3-2-12(7-20(17)27)18-6-14(8-21(18)32)13-4-15(25)9-16(26)5-13;18-15-2-1-9(6-16(15)21)14-5-11(7-17(14)22)10-3-12(19)8-13(20)4-10;11-8-1-6(2-9(12)4-8)7-3-10(14)13-5-7/h2-5,7,9-11,14,18H,6,8H2,1H3,(H2,28,29,30);1-4,6,8,11,14H,5,7H2;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-fluorophenyl]-4-(3,5-difluorophenyl)cyclopentan-1-one;2-(4-bromo-3-fluorophenyl)-4-(3,5-difluorophenyl)cyclopentan-1-one;4-(3,5-difluorophenyl)pyrrolidin-2-one?
2-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-4-(3,5-difluorophenyl)cyclopentan-1-one;2-(4-bromo-3-fluorophenyl)-4-(3,5-difluorophenyl)cyclopentan-1-one;4-(3,5-difluorophenyl)pyrrolidin-2-one has a molecular weight of 1002.80 g/mol, XLogP of 11.53, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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-fluorophenyl]-4-(3,5-difluorophenyl)cyclopentan-1-one;2-(4-bromo-3-fluorophenyl)-4-(3,5-difluorophenyl)cyclopentan-1-one;4-(3,5-difluorophenyl)pyrrolidin-2-one is sourced from PubChem (CID 162105598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).