2-[(2-chloro-6-fluorophenyl)methyl]-5-(6-methylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

C18H20ClFN4 — CID 163349311

IUPAC2-[(2-chloro-6-fluorophenyl)methyl]-5-(6-methylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCc1ccc(N2CC3CN(Cc4c(F)cccc4Cl)CC3C2)nn1
InChIInChI=1S/C18H20ClFN4/c1-12-5-6-18(22-21-12)24-9-13-7-23(8-14(13)10-24)11-15-16(19)3-2-4-17(15)20/h2-6,13-14H,7-11H2,1H3
InChIKeyFDDUYBHKVBLEGL-UHFFFAOYSA-N
MW346.84 g/mol
LogP3.15
Rot. Bonds3

About 2-[(2-chloro-6-fluorophenyl)methyl]-5-(6-methylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

2-[(2-chloro-6-fluorophenyl)methyl]-5-(6-methylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 163349311) has the molecular formula C18H20ClFN4 and a molecular weight of 346.84 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methyl]-5-(6-methylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methyl]-5-(6-methylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID163349311
Molecular FormulaC18H20ClFN4
Molecular Weight346.84 g/mol
Exact Mass346.14
IUPAC Name2-[(2-chloro-6-fluorophenyl)methyl]-5-(6-methylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCc1ccc(N2CC3CN(Cc4c(F)cccc4Cl)CC3C2)nn1
InChIInChI=1S/C18H20ClFN4/c1-12-5-6-18(22-21-12)24-9-13-7-23(8-14(13)10-24)11-15-16(19)3-2-4-17(15)20/h2-6,13-14H,7-11H2,1H3
InChIKeyFDDUYBHKVBLEGL-UHFFFAOYSA-N
XLogP3.15
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.84
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl]-5-(6-methylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl]-5-(6-methylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 163349311) is 2-[(2-chloro-6-fluorophenyl)methyl]-5-(6-methylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methyl]-5-(6-methylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methyl]-5-(6-methylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is Cc1ccc(N2CC3CN(Cc4c(F)cccc4Cl)CC3C2)nn1.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methyl]-5-(6-methylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is FDDUYBHKVBLEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFN4/c1-12-5-6-18(22-21-12)24-9-13-7-23(8-14(13)10-24)11-15-16(19)3-2-4-17(15)20/h2-6,13-14H,7-11H2,1H3.
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methyl]-5-(6-methylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
2-[(2-chloro-6-fluorophenyl)methyl]-5-(6-methylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 346.84 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methyl]-5-(6-methylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 163349311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).