N-[5-[2-amino-3-methyl-4-oxo-5-(trifluoromethyl)-5,7-dihydro-4aH-furo[3,4-d]pyrimidin-7a-yl]-4-fluorocyclohexa-1,3-dien-1-yl]-5-cyanopyridine-2-carboxamide

C21H18F4N6O3 — CID 123367753

About N-[5-[2-amino-3-methyl-4-oxo-5-(trifluoromethyl)-5,7-dihydro-4aH-furo[3,4-d]pyrimidin-7a-yl]-4-fluorocyclohexa-1,3-dien-1-yl]-5-cyanopyridine-2-carboxamide

N-[5-[2-amino-3-methyl-4-oxo-5-(trifluoromethyl)-5,7-dihydro-4aH-furo[3,4-d]pyrimidin-7a-yl]-4-fluorocyclohexa-1,3-dien-1-yl]-5-cyanopyridine-2-carboxamide (PubChem CID 123367753) has the molecular formula C21H18F4N6O3 and a molecular weight of 478.41 g/mol. Its IUPAC name is N-[5-[2-amino-3-methyl-4-oxo-5-(trifluoromethyl)-5,7-dihydro-4aH-furo[3,4-d]pyrimidin-7a-yl]-4-fluorocyclohexa-1,3-dien-1-yl]-5-cyanopyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[2-amino-3-methyl-4-oxo-5-(trifluoromethyl)-5,7-dihydro-4aH-furo[3,4-d]pyrimidin-7a-yl]-4-fluorocyclohexa-1,3-dien-1-yl]-5-cyanopyridine-2-carboxamide
• PubChem CID: 123367753
• Molecular Formula: C21H18F4N6O3
• Molecular Weight: 478.41 g/mol
• Exact Mass: 478.14
• IUPAC Name: N-[5-[2-amino-3-methyl-4-oxo-5-(trifluoromethyl)-5,7-dihydro-4aH-furo[3,4-d]pyrimidin-7a-yl]-4-fluorocyclohexa-1,3-dien-1-yl]-5-cyanopyridine-2-carboxamide
• SMILES: CN1C(=O)C2C(C(F)(F)F)OCC2(C2CC(NC(=O)c3ccc(C#N)cn3)=CC=C2F)N=C1N
• InChI: InChI=1S/C21H18F4N6O3/c1-31-18(33)15-16(21(23,24)25)34-9-20(15,30-19(31)27)12-6-11(3-4-13(12)22)29-17(32)14-5-2-10(7-26)8-28-14/h2-5,8,12,15-16H,6,9H2,1H3,(H2,27,30)(H,29,32)
• InChIKey: CVAGQKPDBQQGDS-UHFFFAOYSA-N
• XLogP: 1.54
• TPSA: 133.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.41
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-amino-3-methyl-4-oxo-5-(trifluoromethyl)-5,7-dihydro-4aH-furo[3,4-d]pyrimidin-7a-yl]-4-fluorocyclohexa-1,3-dien-1-yl]-5-cyanopyridine-2-carboxamide?

The IUPAC name of N-[5-[2-amino-3-methyl-4-oxo-5-(trifluoromethyl)-5,7-dihydro-4aH-furo[3,4-d]pyrimidin-7a-yl]-4-fluorocyclohexa-1,3-dien-1-yl]-5-cyanopyridine-2-carboxamide (CID 123367753) is N-[5-[2-amino-3-methyl-4-oxo-5-(trifluoromethyl)-5,7-dihydro-4aH-furo[3,4-d]pyrimidin-7a-yl]-4-fluorocyclohexa-1,3-dien-1-yl]-5-cyanopyridine-2-carboxamide.

What is the SMILES notation for N-[5-[2-amino-3-methyl-4-oxo-5-(trifluoromethyl)-5,7-dihydro-4aH-furo[3,4-d]pyrimidin-7a-yl]-4-fluorocyclohexa-1,3-dien-1-yl]-5-cyanopyridine-2-carboxamide?

The canonical SMILES for N-[5-[2-amino-3-methyl-4-oxo-5-(trifluoromethyl)-5,7-dihydro-4aH-furo[3,4-d]pyrimidin-7a-yl]-4-fluorocyclohexa-1,3-dien-1-yl]-5-cyanopyridine-2-carboxamide is CN1C(=O)C2C(C(F)(F)F)OCC2(C2CC(NC(=O)c3ccc(C#N)cn3)=CC=C2F)N=C1N.

What is the InChIKey of N-[5-[2-amino-3-methyl-4-oxo-5-(trifluoromethyl)-5,7-dihydro-4aH-furo[3,4-d]pyrimidin-7a-yl]-4-fluorocyclohexa-1,3-dien-1-yl]-5-cyanopyridine-2-carboxamide?

The InChIKey is CVAGQKPDBQQGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N6O3/c1-31-18(33)15-16(21(23,24)25)34-9-20(15,30-19(31)27)12-6-11(3-4-13(12)22)29-17(32)14-5-2-10(7-26)8-28-14/h2-5,8,12,15-16H,6,9H2,1H3,(H2,27,30)(H,29,32).

What are the key properties of N-[5-[2-amino-3-methyl-4-oxo-5-(trifluoromethyl)-5,7-dihydro-4aH-furo[3,4-d]pyrimidin-7a-yl]-4-fluorocyclohexa-1,3-dien-1-yl]-5-cyanopyridine-2-carboxamide?

N-[5-[2-amino-3-methyl-4-oxo-5-(trifluoromethyl)-5,7-dihydro-4aH-furo[3,4-d]pyrimidin-7a-yl]-4-fluorocyclohexa-1,3-dien-1-yl]-5-cyanopyridine-2-carboxamide has a molecular weight of 478.41 g/mol, XLogP of 1.54, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-amino-3-methyl-4-oxo-5-(trifluoromethyl)-5,7-dihydro-4aH-furo[3,4-d]pyrimidin-7a-yl]-4-fluorocyclohexa-1,3-dien-1-yl]-5-cyanopyridine-2-carboxamide is sourced from PubChem (CID 123367753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).