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

C23H25F2N7O2 — CID 165124178

IUPAC[(3aS,6aR)-2-[5-fluoro-4-(2-hydroxypropan-2-yl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone
SMILESCc1nc(N2C[C@H]3CN(C(=O)c4cccc(F)c4-n4nccn4)C[C@H]3C2)nc(C(C)(C)O)c1F
InChIInChI=1S/C23H25F2N7O2/c1-13-18(25)20(23(2,3)34)29-22(28-13)31-11-14-9-30(10-15(14)12-31)21(33)16-5-4-6-17(24)19(16)32-26-7-8-27-32/h4-8,14-15,34H,9-12H2,1-3H3/t14-,15+
InChIKeyHMANLMMDKBFYCO-GASCZTMLSA-N
MW469.50 g/mol
LogP2.08
Rot. Bonds4

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

[(3aS,6aR)-2-[5-fluoro-4-(2-hydroxypropan-2-yl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone (PubChem CID 165124178) has the molecular formula C23H25F2N7O2 and a molecular weight of 469.50 g/mol. Its IUPAC name is [(3aS,6aR)-2-[5-fluoro-4-(2-hydroxypropan-2-yl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(3aS,6aR)-2-[5-fluoro-4-(2-hydroxypropan-2-yl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone
PubChem CID165124178
Molecular FormulaC23H25F2N7O2
Molecular Weight469.50 g/mol
Exact Mass469.20
IUPAC Name[(3aS,6aR)-2-[5-fluoro-4-(2-hydroxypropan-2-yl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone
SMILESCc1nc(N2C[C@H]3CN(C(=O)c4cccc(F)c4-n4nccn4)C[C@H]3C2)nc(C(C)(C)O)c1F
InChIInChI=1S/C23H25F2N7O2/c1-13-18(25)20(23(2,3)34)29-22(28-13)31-11-14-9-30(10-15(14)12-31)21(33)16-5-4-6-17(24)19(16)32-26-7-8-27-32/h4-8,14-15,34H,9-12H2,1-3H3/t14-,15+
InChIKeyHMANLMMDKBFYCO-GASCZTMLSA-N
XLogP2.08
TPSA100.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(3aS,6aR)-2-[5-fluoro-4-(2-hydroxypropan-2-yl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(3aS,6aR)-2-[5-fluoro-4-(2-hydroxypropan-2-yl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone (CID 165124178) is [(3aS,6aR)-2-[5-fluoro-4-(2-hydroxypropan-2-yl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(3aS,6aR)-2-[5-fluoro-4-(2-hydroxypropan-2-yl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(3aS,6aR)-2-[5-fluoro-4-(2-hydroxypropan-2-yl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone is Cc1nc(N2C[C@H]3CN(C(=O)c4cccc(F)c4-n4nccn4)C[C@H]3C2)nc(C(C)(C)O)c1F.
What is the InChIKey of [(3aS,6aR)-2-[5-fluoro-4-(2-hydroxypropan-2-yl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is HMANLMMDKBFYCO-GASCZTMLSA-N. The full InChI is InChI=1S/C23H25F2N7O2/c1-13-18(25)20(23(2,3)34)29-22(28-13)31-11-14-9-30(10-15(14)12-31)21(33)16-5-4-6-17(24)19(16)32-26-7-8-27-32/h4-8,14-15,34H,9-12H2,1-3H3/t14-,15+.
What are the key properties of [(3aS,6aR)-2-[5-fluoro-4-(2-hydroxypropan-2-yl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone?
[(3aS,6aR)-2-[5-fluoro-4-(2-hydroxypropan-2-yl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 469.50 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aR)-2-[5-fluoro-4-(2-hydroxypropan-2-yl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 165124178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).