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

C24H24F3N5O3 — CID 93134777

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

(2S)-2-[(4S)-1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(pyridin-3-ylmethyl)propanamide (PubChem CID 93134777) has the molecular formula C24H24F3N5O3 and a molecular weight of 487.48 g/mol. Its IUPAC name is (2S)-2-[(4S)-1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(pyridin-3-ylmethyl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-[(4S)-1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(pyridin-3-ylmethyl)propanamide
• PubChem CID: 93134777
• Molecular Formula: C24H24F3N5O3
• Molecular Weight: 487.48 g/mol
• Exact Mass: 487.18
• IUPAC Name: (2S)-2-[(4S)-1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(pyridin-3-ylmethyl)propanamide
• SMILES: CCN1C(=O)N[C@@H](c2ccccc2C(F)(F)F)C2=C1CN([C@@H](C)C(=O)NCc1cccnc1)C2=O
• InChI: InChI=1S/C24H24F3N5O3/c1-3-31-18-13-32(14(2)21(33)29-12-15-7-6-10-28-11-15)22(34)19(18)20(30-23(31)35)16-8-4-5-9-17(16)24(25,26)27/h4-11,14,20H,3,12-13H2,1-2H3,(H,29,33)(H,30,35)/t14-,20-/m0/s1
• InChIKey: KAHVJLTWCKYWBQ-XOBRGWDASA-N
• XLogP: 2.99
• TPSA: 94.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.48
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[(4S)-1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(pyridin-3-ylmethyl)propanamide (CID 93134777) is (2S)-2-[(4S)-1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(pyridin-3-ylmethyl)propanamide.

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

The canonical SMILES for (2S)-2-[(4S)-1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(pyridin-3-ylmethyl)propanamide is CCN1C(=O)N[C@@H](c2ccccc2C(F)(F)F)C2=C1CN([C@@H](C)C(=O)NCc1cccnc1)C2=O.

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

The InChIKey is KAHVJLTWCKYWBQ-XOBRGWDASA-N. The full InChI is InChI=1S/C24H24F3N5O3/c1-3-31-18-13-32(14(2)21(33)29-12-15-7-6-10-28-11-15)22(34)19(18)20(30-23(31)35)16-8-4-5-9-17(16)24(25,26)27/h4-11,14,20H,3,12-13H2,1-2H3,(H,29,33)(H,30,35)/t14-,20-/m0/s1.

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

(2S)-2-[(4S)-1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(pyridin-3-ylmethyl)propanamide has a molecular weight of 487.48 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(4S)-1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(pyridin-3-ylmethyl)propanamide is sourced from PubChem (CID 93134777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).