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

C23H27F3N4O3 — CID 93134809

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

(2S)-N-cyclopropyl-2-[(4S)-1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-methylbutanamide (PubChem CID 93134809) has the molecular formula C23H27F3N4O3 and a molecular weight of 464.49 g/mol. Its IUPAC name is (2S)-N-cyclopropyl-2-[(4S)-1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-N-cyclopropyl-2-[(4S)-1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-methylbutanamide
• PubChem CID: 93134809
• Molecular Formula: C23H27F3N4O3
• Molecular Weight: 464.49 g/mol
• Exact Mass: 464.20
• IUPAC Name: (2S)-N-cyclopropyl-2-[(4S)-1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-methylbutanamide
• SMILES: CCN1C(=O)N[C@@H](c2ccccc2C(F)(F)F)C2=C1CN([C@H](C(=O)NC1CC1)C(C)C)C2=O
• InChI: InChI=1S/C23H27F3N4O3/c1-4-29-16-11-30(19(12(2)3)20(31)27-13-9-10-13)21(32)17(16)18(28-22(29)33)14-7-5-6-8-15(14)23(24,25)26/h5-8,12-13,18-19H,4,9-11H2,1-3H3,(H,27,31)(H,28,33)/t18-,19-/m0/s1
• InChIKey: LBDXYVQXJYYETL-OALUTQOASA-N
• XLogP: 3.19
• TPSA: 81.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.49
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (2S)-N-cyclopropyl-2-[(4S)-1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-methylbutanamide (CID 93134809) is (2S)-N-cyclopropyl-2-[(4S)-1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-methylbutanamide.

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

The canonical SMILES for (2S)-N-cyclopropyl-2-[(4S)-1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-methylbutanamide is CCN1C(=O)N[C@@H](c2ccccc2C(F)(F)F)C2=C1CN([C@H](C(=O)NC1CC1)C(C)C)C2=O.

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

The InChIKey is LBDXYVQXJYYETL-OALUTQOASA-N. The full InChI is InChI=1S/C23H27F3N4O3/c1-4-29-16-11-30(19(12(2)3)20(31)27-13-9-10-13)21(32)17(16)18(28-22(29)33)14-7-5-6-8-15(14)23(24,25)26/h5-8,12-13,18-19H,4,9-11H2,1-3H3,(H,27,31)(H,28,33)/t18-,19-/m0/s1.

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

(2S)-N-cyclopropyl-2-[(4S)-1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-methylbutanamide has a molecular weight of 464.49 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-cyclopropyl-2-[(4S)-1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-methylbutanamide is sourced from PubChem (CID 93134809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).