3-[(3R)-3-aminopyrrolidine-1-carbonyl]-4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile

C27H24F3N5O3 — CID 131636226

About 3-[(3R)-3-aminopyrrolidine-1-carbonyl]-4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile

3-[(3R)-3-aminopyrrolidine-1-carbonyl]-4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile (PubChem CID 131636226) has the molecular formula C27H24F3N5O3 and a molecular weight of 523.52 g/mol. Its IUPAC name is 3-[(3R)-3-aminopyrrolidine-1-carbonyl]-4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[(3R)-3-aminopyrrolidine-1-carbonyl]-4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile
• PubChem CID: 131636226
• Molecular Formula: C27H24F3N5O3
• Molecular Weight: 523.52 g/mol
• Exact Mass: 523.18
• IUPAC Name: 3-[(3R)-3-aminopyrrolidine-1-carbonyl]-4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile
• SMILES: CN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)C1c1ccc(C#N)cc1C(=O)N1CC[C@@H](N)C1
• InChI: InChI=1S/C27H24F3N5O3/c1-33-24(19-6-5-15(13-31)11-20(19)25(37)34-10-9-17(32)14-34)23-21(7-8-22(23)36)35(26(33)38)18-4-2-3-16(12-18)27(28,29)30/h2-6,11-12,17,24H,7-10,14,32H2,1H3/t17-,24?/m1/s1
• InChIKey: XHNYOLGXORSAMF-BPNWFJGMSA-N
• XLogP: 3.98
• TPSA: 110.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.52
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-aminopyrrolidine-1-carbonyl]-4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile?

The IUPAC name of 3-[(3R)-3-aminopyrrolidine-1-carbonyl]-4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile (CID 131636226) is 3-[(3R)-3-aminopyrrolidine-1-carbonyl]-4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile.

What is the SMILES notation for 3-[(3R)-3-aminopyrrolidine-1-carbonyl]-4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile?

The canonical SMILES for 3-[(3R)-3-aminopyrrolidine-1-carbonyl]-4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile is CN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)C1c1ccc(C#N)cc1C(=O)N1CC[C@@H](N)C1.

What is the InChIKey of 3-[(3R)-3-aminopyrrolidine-1-carbonyl]-4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile?

The InChIKey is XHNYOLGXORSAMF-BPNWFJGMSA-N. The full InChI is InChI=1S/C27H24F3N5O3/c1-33-24(19-6-5-15(13-31)11-20(19)25(37)34-10-9-17(32)14-34)23-21(7-8-22(23)36)35(26(33)38)18-4-2-3-16(12-18)27(28,29)30/h2-6,11-12,17,24H,7-10,14,32H2,1H3/t17-,24?/m1/s1.

What are the key properties of 3-[(3R)-3-aminopyrrolidine-1-carbonyl]-4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile?

3-[(3R)-3-aminopyrrolidine-1-carbonyl]-4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile has a molecular weight of 523.52 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R)-3-aminopyrrolidine-1-carbonyl]-4-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 131636226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).