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

C25H31F3N4O4 — CID 99730109

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

(2R)-2-[(4R)-1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide (PubChem CID 99730109) has the molecular formula C25H31F3N4O4 and a molecular weight of 508.54 g/mol. Its IUPAC name is (2R)-2-[(4R)-1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide.

Molecular Properties

• Compound Name: (2R)-2-[(4R)-1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide
• PubChem CID: 99730109
• Molecular Formula: C25H31F3N4O4
• Molecular Weight: 508.54 g/mol
• Exact Mass: 508.23
• IUPAC Name: (2R)-2-[(4R)-1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide
• SMILES: CCN1C(=O)N[C@H](c2ccccc2C(F)(F)F)C2=C1CN([C@@H](C(=O)NC[C@H]1CCCO1)C(C)C)C2=O
• InChI: InChI=1S/C25H31F3N4O4/c1-4-31-18-13-32(21(14(2)3)22(33)29-12-15-8-7-11-36-15)23(34)19(18)20(30-24(31)35)16-9-5-6-10-17(16)25(26,27)28/h5-6,9-10,14-15,20-21H,4,7-8,11-13H2,1-3H3,(H,29,33)(H,30,35)/t15-,20-,21-/m1/s1
• InChIKey: LDOVBLFTMNBXCK-IPHXSNPTSA-N
• XLogP: 3.21
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.54
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[(4R)-1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide (CID 99730109) is (2R)-2-[(4R)-1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide.

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

The canonical SMILES for (2R)-2-[(4R)-1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide is CCN1C(=O)N[C@H](c2ccccc2C(F)(F)F)C2=C1CN([C@@H](C(=O)NC[C@H]1CCCO1)C(C)C)C2=O.

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

The InChIKey is LDOVBLFTMNBXCK-IPHXSNPTSA-N. The full InChI is InChI=1S/C25H31F3N4O4/c1-4-31-18-13-32(21(14(2)3)22(33)29-12-15-8-7-11-36-15)23(34)19(18)20(30-24(31)35)16-9-5-6-10-17(16)25(26,27)28/h5-6,9-10,14-15,20-21H,4,7-8,11-13H2,1-3H3,(H,29,33)(H,30,35)/t15-,20-,21-/m1/s1.

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

(2R)-2-[(4R)-1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide has a molecular weight of 508.54 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(4R)-1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide is sourced from PubChem (CID 99730109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).