2-[(3-fluorophenyl)methyl]-5-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

C19H22FN3 — CID 131662432

IUPAC2-[(3-fluorophenyl)methyl]-5-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESFc1cccc(CN2CC3CN(Cc4cccnc4)CC3C2)c1
InChIInChI=1S/C19H22FN3/c20-19-5-1-3-15(7-19)9-22-11-17-13-23(14-18(17)12-22)10-16-4-2-6-21-8-16/h1-8,17-18H,9-14H2
InChIKeyIBSIUYXHEMSVNE-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.78
Rot. Bonds4

About 2-[(3-fluorophenyl)methyl]-5-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

2-[(3-fluorophenyl)methyl]-5-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 131662432) has the molecular formula C19H22FN3 and a molecular weight of 311.40 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methyl]-5-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methyl]-5-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID131662432
Molecular FormulaC19H22FN3
Molecular Weight311.40 g/mol
Exact Mass311.18
IUPAC Name2-[(3-fluorophenyl)methyl]-5-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESFc1cccc(CN2CC3CN(Cc4cccnc4)CC3C2)c1
InChIInChI=1S/C19H22FN3/c20-19-5-1-3-15(7-19)9-22-11-17-13-23(14-18(17)12-22)10-16-4-2-6-21-8-16/h1-8,17-18H,9-14H2
InChIKeyIBSIUYXHEMSVNE-UHFFFAOYSA-N
XLogP2.78
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(3-fluorophenyl)methyl]-2-[(4-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 131658032
(3aR,6aS)-2-[(4-fluorophenyl)methyl]-5-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;tris(2,2,2-trifluoroacetic acid)
CID 155824655
5-cyclopropylsulfonyl-2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 131643359
(5aS,9aR)-8-(3-fluorophenyl)-4-(pyridin-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine
CID 124783368
(3aR,6aS)-2-[(3-fluorophenyl)methyl]-N-pyridazin-3-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 175791551
3-[[3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl]methyl]pyridine
CID 91916522
2-[(3-fluorophenyl)methyl]-6-[(3R)-1-(pyridin-3-ylmethyl)piperidin-3-yl]pyridine
CID 95809203
[(3aR,6aS)-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclobutylmethanone
CID 97452906
1-[(3-fluorophenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine
CID 828709
(3R)-8-[(3-fluorophenyl)methyl]-3-(pyridin-3-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane
CID 97418992
3-[(3-tert-butylazetidin-1-yl)methyl]pyridine
CID 164785326
3,5-dimethyl-4-[[2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,2-oxazole
CID 131697561

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methyl]-5-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of 2-[(3-fluorophenyl)methyl]-5-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 131662432) is 2-[(3-fluorophenyl)methyl]-5-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 2-[(3-fluorophenyl)methyl]-5-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for 2-[(3-fluorophenyl)methyl]-5-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is Fc1cccc(CN2CC3CN(Cc4cccnc4)CC3C2)c1.
What is the InChIKey of 2-[(3-fluorophenyl)methyl]-5-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is IBSIUYXHEMSVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3/c20-19-5-1-3-15(7-19)9-22-11-17-13-23(14-18(17)12-22)10-16-4-2-6-21-8-16/h1-8,17-18H,9-14H2.
What are the key properties of 2-[(3-fluorophenyl)methyl]-5-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
2-[(3-fluorophenyl)methyl]-5-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 311.40 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methyl]-5-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 131662432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).