[5-cyano-2-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]phenyl]boronic acid

C22H17BF3N3O4 — CID 140700115

IUPAC[5-cyano-2-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]phenyl]boronic acid
SMILESCN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)C1c1ccc(C#N)cc1B(O)O
InChIInChI=1S/C22H17BF3N3O4/c1-28-20(15-6-5-12(11-27)9-16(15)23(32)33)19-17(7-8-18(19)30)29(21(28)31)14-4-2-3-13(10-14)22(24,25)26/h2-6,9-10,20,32-33H,7-8H2,1H3
InChIKeyHARVFGTVMGYCGD-UHFFFAOYSA-N
MW455.20 g/mol
LogP2.49
Rot. Bonds3

About [5-cyano-2-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]phenyl]boronic acid

[5-cyano-2-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]phenyl]boronic acid (PubChem CID 140700115) has the molecular formula C22H17BF3N3O4 and a molecular weight of 455.20 g/mol. Its IUPAC name is [5-cyano-2-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]phenyl]boronic acid.

Molecular Properties

Compound Name[5-cyano-2-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]phenyl]boronic acid
PubChem CID140700115
Molecular FormulaC22H17BF3N3O4
Molecular Weight455.20 g/mol
Exact Mass455.13
IUPAC Name[5-cyano-2-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]phenyl]boronic acid
SMILESCN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)C1c1ccc(C#N)cc1B(O)O
InChIInChI=1S/C22H17BF3N3O4/c1-28-20(15-6-5-12(11-27)9-16(15)23(32)33)19-17(7-8-18(19)30)29(21(28)31)14-4-2-3-13(10-14)22(24,25)26/h2-6,9-10,20,32-33H,7-8H2,1H3
InChIKeyHARVFGTVMGYCGD-UHFFFAOYSA-N
XLogP2.49
TPSA104.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.20
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-cyano-2-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]phenyl]boronic acid?
The IUPAC name of [5-cyano-2-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]phenyl]boronic acid (CID 140700115) is [5-cyano-2-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]phenyl]boronic acid.
What is the SMILES notation for [5-cyano-2-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]phenyl]boronic acid?
The canonical SMILES for [5-cyano-2-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]phenyl]boronic acid is CN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)C1c1ccc(C#N)cc1B(O)O.
What is the InChIKey of [5-cyano-2-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]phenyl]boronic acid?
The InChIKey is HARVFGTVMGYCGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BF3N3O4/c1-28-20(15-6-5-12(11-27)9-16(15)23(32)33)19-17(7-8-18(19)30)29(21(28)31)14-4-2-3-13(10-14)22(24,25)26/h2-6,9-10,20,32-33H,7-8H2,1H3.
What are the key properties of [5-cyano-2-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]phenyl]boronic acid?
[5-cyano-2-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]phenyl]boronic acid has a molecular weight of 455.20 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-cyano-2-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]phenyl]boronic acid is sourced from PubChem (CID 140700115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).