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

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

2-[2,5-dioxo-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 42818987) has the molecular formula C24H22F3N5O3 and a molecular weight of 485.47 g/mol. Its IUPAC name is 2-[2,5-dioxo-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound Name	2-[2,5-dioxo-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(pyridin-3-ylmethyl)acetamide
PubChem CID	42818987
Molecular Formula	C24H22F3N5O3
Molecular Weight	485.47 g/mol
Exact Mass	485.17
IUPAC Name	2-[2,5-dioxo-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(pyridin-3-ylmethyl)acetamide
SMILES	C=CCN1C(=O)NC(c2ccccc2C(F)(F)F)C2=C1CN(CC(=O)NCc1cccnc1)C2=O
InChI	InChI=1S/C24H22F3N5O3/c1-2-10-32-18-13-31(14-19(33)29-12-15-6-5-9-28-11-15)22(34)20(18)21(30-23(32)35)16-7-3-4-8-17(16)24(25,26)27/h2-9,11,21H,1,10,12-14H2,(H,29,33)(H,30,35)
InChIKey	FHTGZASKWMBTSZ-UHFFFAOYSA-N
XLogP	2.77
TPSA	94.64 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	7
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.47
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 2-[2,5-dioxo-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(pyridin-3-ylmethyl)acetamide (CID 42818987) is 2-[2,5-dioxo-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(pyridin-3-ylmethyl)acetamide.

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

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

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

The InChIKey is FHTGZASKWMBTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5O3/c1-2-10-32-18-13-31(14-19(33)29-12-15-6-5-9-28-11-15)22(34)20(18)21(30-23(32)35)16-7-3-4-8-17(16)24(25,26)27/h2-9,11,21H,1,10,12-14H2,(H,29,33)(H,30,35).

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

2-[2,5-dioxo-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 485.47 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,5-dioxo-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 42818987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).