[2-(6,7-difluoroquinoxalin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[3-fluoro-2-(3-methoxy-2-pyridinyl)phenyl]methanone

C27H22F3N5O2 — CID 70981740

IUPAC[2-(6,7-difluoroquinoxalin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[3-fluoro-2-(3-methoxy-2-pyridinyl)phenyl]methanone
SMILESCOc1cccnc1-c1c(F)cccc1C(=O)N1CC2CN(c3cnc4cc(F)c(F)cc4n3)CC2C1
InChIInChI=1S/C27H22F3N5O2/c1-37-23-6-3-7-31-26(23)25-17(4-2-5-18(25)28)27(36)35-13-15-11-34(12-16(15)14-35)24-10-32-21-8-19(29)20(30)9-22(21)33-24/h2-10,15-16H,11-14H2,1H3
InChIKeyRUHLLXRXSCFJOX-UHFFFAOYSA-N
MW505.50 g/mol
LogP4.33
Rot. Bonds4

About [2-(6,7-difluoroquinoxalin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[3-fluoro-2-(3-methoxy-2-pyridinyl)phenyl]methanone

[2-(6,7-difluoroquinoxalin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[3-fluoro-2-(3-methoxy-2-pyridinyl)phenyl]methanone (PubChem CID 70981740) has the molecular formula C27H22F3N5O2 and a molecular weight of 505.50 g/mol. Its IUPAC name is [2-(6,7-difluoroquinoxalin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[3-fluoro-2-(3-methoxy-2-pyridinyl)phenyl]methanone.

Molecular Properties

Compound Name[2-(6,7-difluoroquinoxalin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[3-fluoro-2-(3-methoxy-2-pyridinyl)phenyl]methanone
PubChem CID70981740
Molecular FormulaC27H22F3N5O2
Molecular Weight505.50 g/mol
Exact Mass505.17
IUPAC Name[2-(6,7-difluoroquinoxalin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[3-fluoro-2-(3-methoxy-2-pyridinyl)phenyl]methanone
SMILESCOc1cccnc1-c1c(F)cccc1C(=O)N1CC2CN(c3cnc4cc(F)c(F)cc4n3)CC2C1
InChIInChI=1S/C27H22F3N5O2/c1-37-23-6-3-7-31-26(23)25-17(4-2-5-18(25)28)27(36)35-13-15-11-34(12-16(15)14-35)24-10-32-21-8-19(29)20(30)9-22(21)33-24/h2-10,15-16H,11-14H2,1H3
InChIKeyRUHLLXRXSCFJOX-UHFFFAOYSA-N
XLogP4.33
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.50
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-(6,7-difluoroquinoxalin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[3-fluoro-2-(3-methoxy-2-pyridinyl)phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(6,7-difluoroquinoxalin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[3-fluoro-2-(3-methoxy-2-pyridinyl)phenyl]methanone?
The IUPAC name of [2-(6,7-difluoroquinoxalin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[3-fluoro-2-(3-methoxy-2-pyridinyl)phenyl]methanone (CID 70981740) is [2-(6,7-difluoroquinoxalin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[3-fluoro-2-(3-methoxy-2-pyridinyl)phenyl]methanone.
What is the SMILES notation for [2-(6,7-difluoroquinoxalin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[3-fluoro-2-(3-methoxy-2-pyridinyl)phenyl]methanone?
The canonical SMILES for [2-(6,7-difluoroquinoxalin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[3-fluoro-2-(3-methoxy-2-pyridinyl)phenyl]methanone is COc1cccnc1-c1c(F)cccc1C(=O)N1CC2CN(c3cnc4cc(F)c(F)cc4n3)CC2C1.
What is the InChIKey of [2-(6,7-difluoroquinoxalin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[3-fluoro-2-(3-methoxy-2-pyridinyl)phenyl]methanone?
The InChIKey is RUHLLXRXSCFJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N5O2/c1-37-23-6-3-7-31-26(23)25-17(4-2-5-18(25)28)27(36)35-13-15-11-34(12-16(15)14-35)24-10-32-21-8-19(29)20(30)9-22(21)33-24/h2-10,15-16H,11-14H2,1H3.
What are the key properties of [2-(6,7-difluoroquinoxalin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[3-fluoro-2-(3-methoxy-2-pyridinyl)phenyl]methanone?
[2-(6,7-difluoroquinoxalin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[3-fluoro-2-(3-methoxy-2-pyridinyl)phenyl]methanone has a molecular weight of 505.50 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6,7-difluoroquinoxalin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[3-fluoro-2-(3-methoxy-2-pyridinyl)phenyl]methanone is sourced from PubChem (CID 70981740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).