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

C27H25F3N6O3 — CID 131636165

IUPAC5-cyano-2-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-N-(pyrazolidin-4-ylmethyl)benzamide
SMILESCN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)C1c1ccc(C#N)cc1C(=O)NCC1CNNC1
InChIInChI=1S/C27H25F3N6O3/c1-35-24(19-6-5-15(11-31)9-20(19)25(38)32-12-16-13-33-34-14-16)23-21(7-8-22(23)37)36(26(35)39)18-4-2-3-17(10-18)27(28,29)30/h2-6,9-10,16,24,33-34H,7-8,12-14H2,1H3,(H,32,38)
InChIKeyOCNXEBUFTLMMDZ-UHFFFAOYSA-N
MW538.53 g/mol
LogP3.26
Rot. Bonds5

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

5-cyano-2-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-N-(pyrazolidin-4-ylmethyl)benzamide (PubChem CID 131636165) has the molecular formula C27H25F3N6O3 and a molecular weight of 538.53 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]-N-(pyrazolidin-4-ylmethyl)benzamide.

Molecular Properties

Compound Name5-cyano-2-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-N-(pyrazolidin-4-ylmethyl)benzamide
PubChem CID131636165
Molecular FormulaC27H25F3N6O3
Molecular Weight538.53 g/mol
Exact Mass538.19
IUPAC Name5-cyano-2-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-N-(pyrazolidin-4-ylmethyl)benzamide
SMILESCN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)C1c1ccc(C#N)cc1C(=O)NCC1CNNC1
InChIInChI=1S/C27H25F3N6O3/c1-35-24(19-6-5-15(11-31)9-20(19)25(38)32-12-16-13-33-34-14-16)23-21(7-8-22(23)37)36(26(35)39)18-4-2-3-17(10-18)27(28,29)30/h2-6,9-10,16,24,33-34H,7-8,12-14H2,1H3,(H,32,38)
InChIKeyOCNXEBUFTLMMDZ-UHFFFAOYSA-N
XLogP3.26
TPSA117.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.53
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-cyano-2-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-N-(pyrazolidin-4-ylmethyl)benzamide with MolForge

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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]-N-(pyrazolidin-4-ylmethyl)benzamide?
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]-N-(pyrazolidin-4-ylmethyl)benzamide (CID 131636165) is 5-cyano-2-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-N-(pyrazolidin-4-ylmethyl)benzamide.
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]-N-(pyrazolidin-4-ylmethyl)benzamide?
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]-N-(pyrazolidin-4-ylmethyl)benzamide is CN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)C1c1ccc(C#N)cc1C(=O)NCC1CNNC1.
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]-N-(pyrazolidin-4-ylmethyl)benzamide?
The InChIKey is OCNXEBUFTLMMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N6O3/c1-35-24(19-6-5-15(11-31)9-20(19)25(38)32-12-16-13-33-34-14-16)23-21(7-8-22(23)37)36(26(35)39)18-4-2-3-17(10-18)27(28,29)30/h2-6,9-10,16,24,33-34H,7-8,12-14H2,1H3,(H,32,38).
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]-N-(pyrazolidin-4-ylmethyl)benzamide?
5-cyano-2-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-N-(pyrazolidin-4-ylmethyl)benzamide has a molecular weight of 538.53 g/mol, XLogP of 3.26, 5 rotatable bonds, 3 hydrogen bond donors, and 6 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]-N-(pyrazolidin-4-ylmethyl)benzamide is sourced from PubChem (CID 131636165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).