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

C26H31F3N4O5 — CID 98423917

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

ethyl 1-[3-[(4S)-1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propanoyl]piperidine-4-carboxylate (PubChem CID 98423917) has the molecular formula C26H31F3N4O5 and a molecular weight of 536.55 g/mol. Its IUPAC name is ethyl 1-[3-[(4S)-1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propanoyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[3-[(4S)-1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propanoyl]piperidine-4-carboxylate
• PubChem CID: 98423917
• Molecular Formula: C26H31F3N4O5
• Molecular Weight: 536.55 g/mol
• Exact Mass: 536.22
• IUPAC Name: ethyl 1-[3-[(4S)-1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propanoyl]piperidine-4-carboxylate
• SMILES: CCOC(=O)C1CCN(C(=O)CCN2CC3=C(C2=O)[C@H](c2ccccc2C(F)(F)F)NC(=O)N3CC)CC1
• InChI: InChI=1S/C26H31F3N4O5/c1-3-33-19-15-32(14-11-20(34)31-12-9-16(10-13-31)24(36)38-4-2)23(35)21(19)22(30-25(33)37)17-7-5-6-8-18(17)26(27,28)29/h5-8,16,22H,3-4,9-15H2,1-2H3,(H,30,37)/t22-/m0/s1
• InChIKey: IFMKNCOWRRUVGO-QFIPXVFZSA-N
• XLogP: 3.08
• TPSA: 99.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.55
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of ethyl 1-[3-[(4S)-1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propanoyl]piperidine-4-carboxylate (CID 98423917) is ethyl 1-[3-[(4S)-1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propanoyl]piperidine-4-carboxylate.

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

The canonical SMILES for ethyl 1-[3-[(4S)-1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propanoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)CCN2CC3=C(C2=O)[C@H](c2ccccc2C(F)(F)F)NC(=O)N3CC)CC1.

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

The InChIKey is IFMKNCOWRRUVGO-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H31F3N4O5/c1-3-33-19-15-32(14-11-20(34)31-12-9-16(10-13-31)24(36)38-4-2)23(35)21(19)22(30-25(33)37)17-7-5-6-8-18(17)26(27,28)29/h5-8,16,22H,3-4,9-15H2,1-2H3,(H,30,37)/t22-/m0/s1.

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

ethyl 1-[3-[(4S)-1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propanoyl]piperidine-4-carboxylate has a molecular weight of 536.55 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[3-[(4S)-1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 98423917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).