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

C23H23F4N7O2 — CID 174254189

IUPAC[(3aS,6aR)-3a,6a-difluoro-2-[5-fluoro-4-(2-hydroxypropan-2-yl)-6-methylpyrimidin-2-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone
SMILESCc1nc(N2C[C@]3(F)CN(C(=O)c4cccc(F)c4-n4nccn4)C[C@]3(F)C2)nc(C(C)(C)O)c1F
InChIInChI=1S/C23H23F4N7O2/c1-13-16(25)18(21(2,3)36)31-20(30-13)33-11-22(26)9-32(10-23(22,27)12-33)19(35)14-5-4-6-15(24)17(14)34-28-7-8-29-34/h4-8,36H,9-12H2,1-3H3/t22-,23+
InChIKeyHAESQUCSYUMECT-ZRZAMGCNSA-N
MW505.48 g/mol
LogP2.26
Rot. Bonds4

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

[(3aS,6aR)-3a,6a-difluoro-2-[5-fluoro-4-(2-hydroxypropan-2-yl)-6-methylpyrimidin-2-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone (PubChem CID 174254189) has the molecular formula C23H23F4N7O2 and a molecular weight of 505.48 g/mol. Its IUPAC name is [(3aS,6aR)-3a,6a-difluoro-2-[5-fluoro-4-(2-hydroxypropan-2-yl)-6-methylpyrimidin-2-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(3aS,6aR)-3a,6a-difluoro-2-[5-fluoro-4-(2-hydroxypropan-2-yl)-6-methylpyrimidin-2-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone
PubChem CID174254189
Molecular FormulaC23H23F4N7O2
Molecular Weight505.48 g/mol
Exact Mass505.18
IUPAC Name[(3aS,6aR)-3a,6a-difluoro-2-[5-fluoro-4-(2-hydroxypropan-2-yl)-6-methylpyrimidin-2-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone
SMILESCc1nc(N2C[C@]3(F)CN(C(=O)c4cccc(F)c4-n4nccn4)C[C@]3(F)C2)nc(C(C)(C)O)c1F
InChIInChI=1S/C23H23F4N7O2/c1-13-16(25)18(21(2,3)36)31-20(30-13)33-11-22(26)9-32(10-23(22,27)12-33)19(35)14-5-4-6-15(24)17(14)34-28-7-8-29-34/h4-8,36H,9-12H2,1-3H3/t22-,23+
InChIKeyHAESQUCSYUMECT-ZRZAMGCNSA-N
XLogP2.26
TPSA100.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.48
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(3aS,6aR)-3a,6a-difluoro-2-[5-fluoro-4-(2-hydroxypropan-2-yl)-6-methylpyrimidin-2-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(3aS,6aR)-3a,6a-difluoro-2-[5-fluoro-4-(2-hydroxypropan-2-yl)-6-methylpyrimidin-2-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone (CID 174254189) is [(3aS,6aR)-3a,6a-difluoro-2-[5-fluoro-4-(2-hydroxypropan-2-yl)-6-methylpyrimidin-2-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(3aS,6aR)-3a,6a-difluoro-2-[5-fluoro-4-(2-hydroxypropan-2-yl)-6-methylpyrimidin-2-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(3aS,6aR)-3a,6a-difluoro-2-[5-fluoro-4-(2-hydroxypropan-2-yl)-6-methylpyrimidin-2-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone is Cc1nc(N2C[C@]3(F)CN(C(=O)c4cccc(F)c4-n4nccn4)C[C@]3(F)C2)nc(C(C)(C)O)c1F.
What is the InChIKey of [(3aS,6aR)-3a,6a-difluoro-2-[5-fluoro-4-(2-hydroxypropan-2-yl)-6-methylpyrimidin-2-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is HAESQUCSYUMECT-ZRZAMGCNSA-N. The full InChI is InChI=1S/C23H23F4N7O2/c1-13-16(25)18(21(2,3)36)31-20(30-13)33-11-22(26)9-32(10-23(22,27)12-33)19(35)14-5-4-6-15(24)17(14)34-28-7-8-29-34/h4-8,36H,9-12H2,1-3H3/t22-,23+.
What are the key properties of [(3aS,6aR)-3a,6a-difluoro-2-[5-fluoro-4-(2-hydroxypropan-2-yl)-6-methylpyrimidin-2-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone?
[(3aS,6aR)-3a,6a-difluoro-2-[5-fluoro-4-(2-hydroxypropan-2-yl)-6-methylpyrimidin-2-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 505.48 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aR)-3a,6a-difluoro-2-[5-fluoro-4-(2-hydroxypropan-2-yl)-6-methylpyrimidin-2-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 174254189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).