[(3aR,6aS)-3a,6a-difluoro-2-[4-(2-fluoropropan-2-yl)-5-methylpyrimidin-2-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone

C23H23F4N7O — CID 174254212

About [(3aR,6aS)-3a,6a-difluoro-2-[4-(2-fluoropropan-2-yl)-5-methylpyrimidin-2-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone

[(3aR,6aS)-3a,6a-difluoro-2-[4-(2-fluoropropan-2-yl)-5-methylpyrimidin-2-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone (PubChem CID 174254212) has the molecular formula C23H23F4N7O and a molecular weight of 489.48 g/mol. Its IUPAC name is [(3aR,6aS)-3a,6a-difluoro-2-[4-(2-fluoropropan-2-yl)-5-methylpyrimidin-2-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone.

Molecular Properties

• Compound Name: [(3aR,6aS)-3a,6a-difluoro-2-[4-(2-fluoropropan-2-yl)-5-methylpyrimidin-2-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone
• PubChem CID: 174254212
• Molecular Formula: C23H23F4N7O
• Molecular Weight: 489.48 g/mol
• Exact Mass: 489.19
• IUPAC Name: [(3aR,6aS)-3a,6a-difluoro-2-[4-(2-fluoropropan-2-yl)-5-methylpyrimidin-2-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone
• SMILES: Cc1cnc(N2C[C@]3(F)CN(C(=O)c4c(F)cccc4-n4nccn4)C[C@]3(F)C2)nc1C(C)(C)F
• InChI: InChI=1S/C23H23F4N7O/c1-14-9-28-20(31-18(14)21(2,3)25)33-12-22(26)10-32(11-23(22,27)13-33)19(35)17-15(24)5-4-6-16(17)34-29-7-8-30-34/h4-9H,10-13H2,1-3H3/t22-,23+
• InChIKey: NELUMFKKTAVCDY-ZRZAMGCNSA-N
• XLogP: 3.10
• TPSA: 80.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.48
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-3a,6a-difluoro-2-[4-(2-fluoropropan-2-yl)-5-methylpyrimidin-2-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone?

The IUPAC name of [(3aR,6aS)-3a,6a-difluoro-2-[4-(2-fluoropropan-2-yl)-5-methylpyrimidin-2-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone (CID 174254212) is [(3aR,6aS)-3a,6a-difluoro-2-[4-(2-fluoropropan-2-yl)-5-methylpyrimidin-2-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone.

What is the SMILES notation for [(3aR,6aS)-3a,6a-difluoro-2-[4-(2-fluoropropan-2-yl)-5-methylpyrimidin-2-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone?

The canonical SMILES for [(3aR,6aS)-3a,6a-difluoro-2-[4-(2-fluoropropan-2-yl)-5-methylpyrimidin-2-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone is Cc1cnc(N2C[C@]3(F)CN(C(=O)c4c(F)cccc4-n4nccn4)C[C@]3(F)C2)nc1C(C)(C)F.

What is the InChIKey of [(3aR,6aS)-3a,6a-difluoro-2-[4-(2-fluoropropan-2-yl)-5-methylpyrimidin-2-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone?

The InChIKey is NELUMFKKTAVCDY-ZRZAMGCNSA-N. The full InChI is InChI=1S/C23H23F4N7O/c1-14-9-28-20(31-18(14)21(2,3)25)33-12-22(26)10-32(11-23(22,27)13-33)19(35)17-15(24)5-4-6-16(17)34-29-7-8-30-34/h4-9H,10-13H2,1-3H3/t22-,23+.

What are the key properties of [(3aR,6aS)-3a,6a-difluoro-2-[4-(2-fluoropropan-2-yl)-5-methylpyrimidin-2-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone?

[(3aR,6aS)-3a,6a-difluoro-2-[4-(2-fluoropropan-2-yl)-5-methylpyrimidin-2-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone has a molecular weight of 489.48 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,6aS)-3a,6a-difluoro-2-[4-(2-fluoropropan-2-yl)-5-methylpyrimidin-2-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 174254212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).