(2S)-N-ethyl-2-[(4S)-1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N,4-dimethylpentanamide

C24H31F3N4O3 — CID 93134845

About (2S)-N-ethyl-2-[(4S)-1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N,4-dimethylpentanamide

(2S)-N-ethyl-2-[(4S)-1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N,4-dimethylpentanamide (PubChem CID 93134845) has the molecular formula C24H31F3N4O3 and a molecular weight of 480.53 g/mol. Its IUPAC name is (2S)-N-ethyl-2-[(4S)-1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N,4-dimethylpentanamide.

Molecular Properties

• Compound Name: (2S)-N-ethyl-2-[(4S)-1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N,4-dimethylpentanamide
• PubChem CID: 93134845
• Molecular Formula: C24H31F3N4O3
• Molecular Weight: 480.53 g/mol
• Exact Mass: 480.23
• IUPAC Name: (2S)-N-ethyl-2-[(4S)-1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N,4-dimethylpentanamide
• SMILES: CCN(C)C(=O)[C@H](CC(C)C)N1CC2=C(C1=O)[C@H](c1ccccc1C(F)(F)F)NC(=O)N2CC
• InChI: InChI=1S/C24H31F3N4O3/c1-6-29(5)21(32)17(12-14(3)4)31-13-18-19(22(31)33)20(28-23(34)30(18)7-2)15-10-8-9-11-16(15)24(25,26)27/h8-11,14,17,20H,6-7,12-13H2,1-5H3,(H,28,34)/t17-,20-/m0/s1
• InChIKey: FQEKNIAQVVONBR-PXNSSMCTSA-N
• XLogP: 3.78
• TPSA: 72.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.53
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2S)-N-ethyl-2-[(4S)-1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N,4-dimethylpentanamide?

The IUPAC name of (2S)-N-ethyl-2-[(4S)-1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N,4-dimethylpentanamide (CID 93134845) is (2S)-N-ethyl-2-[(4S)-1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N,4-dimethylpentanamide.

What is the SMILES notation for (2S)-N-ethyl-2-[(4S)-1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N,4-dimethylpentanamide?

The canonical SMILES for (2S)-N-ethyl-2-[(4S)-1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N,4-dimethylpentanamide is CCN(C)C(=O)[C@H](CC(C)C)N1CC2=C(C1=O)[C@H](c1ccccc1C(F)(F)F)NC(=O)N2CC.

What is the InChIKey of (2S)-N-ethyl-2-[(4S)-1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N,4-dimethylpentanamide?

The InChIKey is FQEKNIAQVVONBR-PXNSSMCTSA-N. The full InChI is InChI=1S/C24H31F3N4O3/c1-6-29(5)21(32)17(12-14(3)4)31-13-18-19(22(31)33)20(28-23(34)30(18)7-2)15-10-8-9-11-16(15)24(25,26)27/h8-11,14,17,20H,6-7,12-13H2,1-5H3,(H,28,34)/t17-,20-/m0/s1.

What are the key properties of (2S)-N-ethyl-2-[(4S)-1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N,4-dimethylpentanamide?

(2S)-N-ethyl-2-[(4S)-1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N,4-dimethylpentanamide has a molecular weight of 480.53 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-ethyl-2-[(4S)-1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N,4-dimethylpentanamide is sourced from PubChem (CID 93134845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).