3-[5-(5-chloro-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

C17H20ClF3N4O — CID 163354486

IUPAC3-[5-(5-chloro-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESO=C1C(N2CC3CN(c4ccc(Cl)cn4)CC3C2)CCN1CC(F)(F)F
InChIInChI=1S/C17H20ClF3N4O/c18-13-1-2-15(22-5-13)25-8-11-6-24(7-12(11)9-25)14-3-4-23(16(14)26)10-17(19,20)21/h1-2,5,11-12,14H,3-4,6-10H2
InChIKeyOQOPROTVJGNNCT-UHFFFAOYSA-N
MW388.82 g/mol
LogP2.27
Rot. Bonds3

About 3-[5-(5-chloro-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

3-[5-(5-chloro-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (PubChem CID 163354486) has the molecular formula C17H20ClF3N4O and a molecular weight of 388.82 g/mol. Its IUPAC name is 3-[5-(5-chloro-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-[5-(5-chloro-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
PubChem CID163354486
Molecular FormulaC17H20ClF3N4O
Molecular Weight388.82 g/mol
Exact Mass388.13
IUPAC Name3-[5-(5-chloro-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESO=C1C(N2CC3CN(c4ccc(Cl)cn4)CC3C2)CCN1CC(F)(F)F
InChIInChI=1S/C17H20ClF3N4O/c18-13-1-2-15(22-5-13)25-8-11-6-24(7-12(11)9-25)14-3-4-23(16(14)26)10-17(19,20)21/h1-2,5,11-12,14H,3-4,6-10H2
InChIKeyOQOPROTVJGNNCT-UHFFFAOYSA-N
XLogP2.27
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.82
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[5-(5-chloro-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(5-chloro-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The IUPAC name of 3-[5-(5-chloro-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (CID 163354486) is 3-[5-(5-chloro-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.
What is the SMILES notation for 3-[5-(5-chloro-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The canonical SMILES for 3-[5-(5-chloro-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is O=C1C(N2CC3CN(c4ccc(Cl)cn4)CC3C2)CCN1CC(F)(F)F.
What is the InChIKey of 3-[5-(5-chloro-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The InChIKey is OQOPROTVJGNNCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClF3N4O/c18-13-1-2-15(22-5-13)25-8-11-6-24(7-12(11)9-25)14-3-4-23(16(14)26)10-17(19,20)21/h1-2,5,11-12,14H,3-4,6-10H2.
What are the key properties of 3-[5-(5-chloro-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
3-[5-(5-chloro-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one has a molecular weight of 388.82 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(5-chloro-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is sourced from PubChem (CID 163354486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).