2-amino-5-[4-[4-[2-amino-1-[[3-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)-4-(trifluoromethyl)phenyl]methyl]-5-oxo-4-phenylimidazol-4-yl]phenyl]-3-methylbutyl]-3-[[3-(5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-4-(trifluoromethyl)phenyl]methyl]-5-(4-fluorophenyl)imidazol-4-one

C59H49F7N12O4 — CID 137490628

IUPAC2-amino-5-[4-[4-[2-amino-1-[[3-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)-4-(trifluoromethyl)phenyl]methyl]-5-oxo-4-phenylimidazol-4-yl]phenyl]-3-methylbutyl]-3-[[3-(5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-4-(trifluoromethyl)phenyl]methyl]-5-(4-fluorophenyl)imidazol-4-one
SMILESCC(CCC1(c2ccc(F)cc2)N=C(N)N(Cc2ccc(C(F)(F)F)c(C(=O)N3Cc4cncnc4C3)c2)C1=O)Cc1ccc(C2(c3ccccc3)N=C(N)N(Cc3ccc(C(F)(F)F)c(C(=O)N4Cc5nccnc5C4)c3)C2=O)cc1
InChIInChI=1S/C59H49F7N12O4/c1-34(19-20-56(39-13-15-42(60)16-14-39)52(81)77(54(67)73-56)27-36-9-17-45(58(61,62)63)43(24-36)50(79)75-29-38-26-69-33-72-47(38)30-75)23-35-7-11-41(12-8-35)57(40-5-3-2-4-6-40)53(82)78(55(68)74-57)28-37-10-18-46(59(64,65)66)44(25-37)51(80)76-31-48-49(32-76)71-22-21-70-48/h2-18,21-22,24-26,33-34H,19-20,23,27-32H2,1H3,(H2,67,73)(H2,68,74)
InChIKeyHAXNUDLCEJRSSQ-UHFFFAOYSA-N
MW1123.11 g/mol
LogP8.57
Rot. Bonds14

About 2-amino-5-[4-[4-[2-amino-1-[[3-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)-4-(trifluoromethyl)phenyl]methyl]-5-oxo-4-phenylimidazol-4-yl]phenyl]-3-methylbutyl]-3-[[3-(5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-4-(trifluoromethyl)phenyl]methyl]-5-(4-fluorophenyl)imidazol-4-one

2-amino-5-[4-[4-[2-amino-1-[[3-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)-4-(trifluoromethyl)phenyl]methyl]-5-oxo-4-phenylimidazol-4-yl]phenyl]-3-methylbutyl]-3-[[3-(5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-4-(trifluoromethyl)phenyl]methyl]-5-(4-fluorophenyl)imidazol-4-one (PubChem CID 137490628) has the molecular formula C59H49F7N12O4 and a molecular weight of 1123.11 g/mol. Its IUPAC name is 2-amino-5-[4-[4-[2-amino-1-[[3-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)-4-(trifluoromethyl)phenyl]methyl]-5-oxo-4-phenylimidazol-4-yl]phenyl]-3-methylbutyl]-3-[[3-(5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-4-(trifluoromethyl)phenyl]methyl]-5-(4-fluorophenyl)imidazol-4-one.

Molecular Properties

Compound Name2-amino-5-[4-[4-[2-amino-1-[[3-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)-4-(trifluoromethyl)phenyl]methyl]-5-oxo-4-phenylimidazol-4-yl]phenyl]-3-methylbutyl]-3-[[3-(5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-4-(trifluoromethyl)phenyl]methyl]-5-(4-fluorophenyl)imidazol-4-one
PubChem CID137490628
Molecular FormulaC59H49F7N12O4
Molecular Weight1123.11 g/mol
Exact Mass1122.39
IUPAC Name2-amino-5-[4-[4-[2-amino-1-[[3-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)-4-(trifluoromethyl)phenyl]methyl]-5-oxo-4-phenylimidazol-4-yl]phenyl]-3-methylbutyl]-3-[[3-(5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-4-(trifluoromethyl)phenyl]methyl]-5-(4-fluorophenyl)imidazol-4-one
SMILESCC(CCC1(c2ccc(F)cc2)N=C(N)N(Cc2ccc(C(F)(F)F)c(C(=O)N3Cc4cncnc4C3)c2)C1=O)Cc1ccc(C2(c3ccccc3)N=C(N)N(Cc3ccc(C(F)(F)F)c(C(=O)N4Cc5nccnc5C4)c3)C2=O)cc1
InChIInChI=1S/C59H49F7N12O4/c1-34(19-20-56(39-13-15-42(60)16-14-39)52(81)77(54(67)73-56)27-36-9-17-45(58(61,62)63)43(24-36)50(79)75-29-38-26-69-33-72-47(38)30-75)23-35-7-11-41(12-8-35)57(40-5-3-2-4-6-40)53(82)78(55(68)74-57)28-37-10-18-46(59(64,65)66)44(25-37)51(80)76-31-48-49(32-76)71-22-21-70-48/h2-18,21-22,24-26,33-34H,19-20,23,27-32H2,1H3,(H2,67,73)(H2,68,74)
InChIKeyHAXNUDLCEJRSSQ-UHFFFAOYSA-N
XLogP8.57
TPSA209.56 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001123.11
LogP ≤ 58.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 2-amino-5-[4-[4-[2-amino-1-[[3-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)-4-(trifluoromethyl)phenyl]methyl]-5-oxo-4-phenylimidazol-4-yl]phenyl]-3-methylbutyl]-3-[[3-(5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-4-(trifluoromethyl)phenyl]methyl]-5-(4-fluorophenyl)imidazol-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[4-[4-[2-amino-1-[[3-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)-4-(trifluoromethyl)phenyl]methyl]-5-oxo-4-phenylimidazol-4-yl]phenyl]-3-methylbutyl]-3-[[3-(5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-4-(trifluoromethyl)phenyl]methyl]-5-(4-fluorophenyl)imidazol-4-one?
The IUPAC name of 2-amino-5-[4-[4-[2-amino-1-[[3-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)-4-(trifluoromethyl)phenyl]methyl]-5-oxo-4-phenylimidazol-4-yl]phenyl]-3-methylbutyl]-3-[[3-(5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-4-(trifluoromethyl)phenyl]methyl]-5-(4-fluorophenyl)imidazol-4-one (CID 137490628) is 2-amino-5-[4-[4-[2-amino-1-[[3-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)-4-(trifluoromethyl)phenyl]methyl]-5-oxo-4-phenylimidazol-4-yl]phenyl]-3-methylbutyl]-3-[[3-(5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-4-(trifluoromethyl)phenyl]methyl]-5-(4-fluorophenyl)imidazol-4-one.
What is the SMILES notation for 2-amino-5-[4-[4-[2-amino-1-[[3-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)-4-(trifluoromethyl)phenyl]methyl]-5-oxo-4-phenylimidazol-4-yl]phenyl]-3-methylbutyl]-3-[[3-(5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-4-(trifluoromethyl)phenyl]methyl]-5-(4-fluorophenyl)imidazol-4-one?
The canonical SMILES for 2-amino-5-[4-[4-[2-amino-1-[[3-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)-4-(trifluoromethyl)phenyl]methyl]-5-oxo-4-phenylimidazol-4-yl]phenyl]-3-methylbutyl]-3-[[3-(5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-4-(trifluoromethyl)phenyl]methyl]-5-(4-fluorophenyl)imidazol-4-one is CC(CCC1(c2ccc(F)cc2)N=C(N)N(Cc2ccc(C(F)(F)F)c(C(=O)N3Cc4cncnc4C3)c2)C1=O)Cc1ccc(C2(c3ccccc3)N=C(N)N(Cc3ccc(C(F)(F)F)c(C(=O)N4Cc5nccnc5C4)c3)C2=O)cc1.
What is the InChIKey of 2-amino-5-[4-[4-[2-amino-1-[[3-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)-4-(trifluoromethyl)phenyl]methyl]-5-oxo-4-phenylimidazol-4-yl]phenyl]-3-methylbutyl]-3-[[3-(5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-4-(trifluoromethyl)phenyl]methyl]-5-(4-fluorophenyl)imidazol-4-one?
The InChIKey is HAXNUDLCEJRSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H49F7N12O4/c1-34(19-20-56(39-13-15-42(60)16-14-39)52(81)77(54(67)73-56)27-36-9-17-45(58(61,62)63)43(24-36)50(79)75-29-38-26-69-33-72-47(38)30-75)23-35-7-11-41(12-8-35)57(40-5-3-2-4-6-40)53(82)78(55(68)74-57)28-37-10-18-46(59(64,65)66)44(25-37)51(80)76-31-48-49(32-76)71-22-21-70-48/h2-18,21-22,24-26,33-34H,19-20,23,27-32H2,1H3,(H2,67,73)(H2,68,74).
What are the key properties of 2-amino-5-[4-[4-[2-amino-1-[[3-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)-4-(trifluoromethyl)phenyl]methyl]-5-oxo-4-phenylimidazol-4-yl]phenyl]-3-methylbutyl]-3-[[3-(5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-4-(trifluoromethyl)phenyl]methyl]-5-(4-fluorophenyl)imidazol-4-one?
2-amino-5-[4-[4-[2-amino-1-[[3-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)-4-(trifluoromethyl)phenyl]methyl]-5-oxo-4-phenylimidazol-4-yl]phenyl]-3-methylbutyl]-3-[[3-(5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-4-(trifluoromethyl)phenyl]methyl]-5-(4-fluorophenyl)imidazol-4-one has a molecular weight of 1123.11 g/mol, XLogP of 8.57, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[4-[4-[2-amino-1-[[3-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)-4-(trifluoromethyl)phenyl]methyl]-5-oxo-4-phenylimidazol-4-yl]phenyl]-3-methylbutyl]-3-[[3-(5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-4-(trifluoromethyl)phenyl]methyl]-5-(4-fluorophenyl)imidazol-4-one is sourced from PubChem (CID 137490628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).