7-[[2-[4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(difluoromethoxy)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one

C26H24F5N7O2 — CID 164568704

About 7-[[2-[4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(difluoromethoxy)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one

7-[[2-[4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(difluoromethoxy)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one (PubChem CID 164568704) has the molecular formula C26H24F5N7O2 and a molecular weight of 561.52 g/mol. Its IUPAC name is 7-[[2-[4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(difluoromethoxy)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one.

Molecular Properties

• Compound Name: 7-[[2-[4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(difluoromethoxy)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one
• PubChem CID: 164568704
• Molecular Formula: C26H24F5N7O2
• Molecular Weight: 561.52 g/mol
• Exact Mass: 561.19
• IUPAC Name: 7-[[2-[4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(difluoromethoxy)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one
• SMILES: O=C1NCc2cccc(Nc3nc(Nc4ccc(N5C[C@H]6CNC[C@H]6C5)cc4OC(F)F)ncc3C(F)(F)F)c21
• InChI: InChI=1S/C26H24F5N7O2/c27-24(28)40-20-6-16(38-11-14-7-32-8-15(14)12-38)4-5-18(20)36-25-34-10-17(26(29,30)31)22(37-25)35-19-3-1-2-13-9-33-23(39)21(13)19/h1-6,10,14-15,24,32H,7-9,11-12H2,(H,33,39)(H2,34,35,36,37)/t14-,15+
• InChIKey: UUEJSEHSGBEREY-GASCZTMLSA-N
• XLogP: 4.48
• TPSA: 103.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.52
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-[[2-[4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(difluoromethoxy)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one?

The IUPAC name of 7-[[2-[4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(difluoromethoxy)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one (CID 164568704) is 7-[[2-[4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(difluoromethoxy)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one.

What is the SMILES notation for 7-[[2-[4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(difluoromethoxy)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one?

The canonical SMILES for 7-[[2-[4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(difluoromethoxy)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one is O=C1NCc2cccc(Nc3nc(Nc4ccc(N5C[C@H]6CNC[C@H]6C5)cc4OC(F)F)ncc3C(F)(F)F)c21.

What is the InChIKey of 7-[[2-[4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(difluoromethoxy)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one?

The InChIKey is UUEJSEHSGBEREY-GASCZTMLSA-N. The full InChI is InChI=1S/C26H24F5N7O2/c27-24(28)40-20-6-16(38-11-14-7-32-8-15(14)12-38)4-5-18(20)36-25-34-10-17(26(29,30)31)22(37-25)35-19-3-1-2-13-9-33-23(39)21(13)19/h1-6,10,14-15,24,32H,7-9,11-12H2,(H,33,39)(H2,34,35,36,37)/t14-,15+.

What are the key properties of 7-[[2-[4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(difluoromethoxy)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one?

7-[[2-[4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(difluoromethoxy)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one has a molecular weight of 561.52 g/mol, XLogP of 4.48, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[2-[4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(difluoromethoxy)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 164568704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).