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

C24H22FN7O2 — CID 67117168

IUPAC[2-fluoro-6-(triazol-2-yl)phenyl]-[2-[4-(furan-2-yl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
SMILESCc1cc(-c2ccco2)nc(N2CC3CN(C(=O)c4c(F)cccc4-n4nccn4)CC3C2)n1
InChIInChI=1S/C24H22FN7O2/c1-15-10-19(21-6-3-9-34-21)29-24(28-15)31-13-16-11-30(12-17(16)14-31)23(33)22-18(25)4-2-5-20(22)32-26-7-8-27-32/h2-10,16-17H,11-14H2,1H3
InChIKeyRLQRSDTYOLGDHZ-UHFFFAOYSA-N
MW459.49 g/mol
LogP2.97
Rot. Bonds4

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

[2-fluoro-6-(triazol-2-yl)phenyl]-[2-[4-(furan-2-yl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone (PubChem CID 67117168) has the molecular formula C24H22FN7O2 and a molecular weight of 459.49 g/mol. Its IUPAC name is [2-fluoro-6-(triazol-2-yl)phenyl]-[2-[4-(furan-2-yl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone.

Molecular Properties

Compound Name[2-fluoro-6-(triazol-2-yl)phenyl]-[2-[4-(furan-2-yl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
PubChem CID67117168
Molecular FormulaC24H22FN7O2
Molecular Weight459.49 g/mol
Exact Mass459.18
IUPAC Name[2-fluoro-6-(triazol-2-yl)phenyl]-[2-[4-(furan-2-yl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
SMILESCc1cc(-c2ccco2)nc(N2CC3CN(C(=O)c4c(F)cccc4-n4nccn4)CC3C2)n1
InChIInChI=1S/C24H22FN7O2/c1-15-10-19(21-6-3-9-34-21)29-24(28-15)31-13-16-11-30(12-17(16)14-31)23(33)22-18(25)4-2-5-20(22)32-26-7-8-27-32/h2-10,16-17H,11-14H2,1H3
InChIKeyRLQRSDTYOLGDHZ-UHFFFAOYSA-N
XLogP2.97
TPSA93.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.49
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-fluoro-6-(triazol-2-yl)phenyl]-[2-[4-(furan-2-yl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
The IUPAC name of [2-fluoro-6-(triazol-2-yl)phenyl]-[2-[4-(furan-2-yl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone (CID 67117168) is [2-fluoro-6-(triazol-2-yl)phenyl]-[2-[4-(furan-2-yl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone.
What is the SMILES notation for [2-fluoro-6-(triazol-2-yl)phenyl]-[2-[4-(furan-2-yl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
The canonical SMILES for [2-fluoro-6-(triazol-2-yl)phenyl]-[2-[4-(furan-2-yl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone is Cc1cc(-c2ccco2)nc(N2CC3CN(C(=O)c4c(F)cccc4-n4nccn4)CC3C2)n1.
What is the InChIKey of [2-fluoro-6-(triazol-2-yl)phenyl]-[2-[4-(furan-2-yl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
The InChIKey is RLQRSDTYOLGDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN7O2/c1-15-10-19(21-6-3-9-34-21)29-24(28-15)31-13-16-11-30(12-17(16)14-31)23(33)22-18(25)4-2-5-20(22)32-26-7-8-27-32/h2-10,16-17H,11-14H2,1H3.
What are the key properties of [2-fluoro-6-(triazol-2-yl)phenyl]-[2-[4-(furan-2-yl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
[2-fluoro-6-(triazol-2-yl)phenyl]-[2-[4-(furan-2-yl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone has a molecular weight of 459.49 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-6-(triazol-2-yl)phenyl]-[2-[4-(furan-2-yl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone is sourced from PubChem (CID 67117168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).