1-(1-acetylazetidin-3-yl)-6-(4-chlorophenyl)-3-cyclopropyl-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-6H-pyrrolo[3,4-b]pyrrol-4-one

C28H27ClN6O2 — CID 122553486

IUPAC1-(1-acetylazetidin-3-yl)-6-(4-chlorophenyl)-3-cyclopropyl-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-6H-pyrrolo[3,4-b]pyrrol-4-one
SMILESCC(=O)N1CC(n2cc(C3CC3)c3c2C(c2ccc(Cl)cc2)N(c2cc(C)c4nnc(C)n4c2)C3=O)C1
InChIInChI=1S/C28H27ClN6O2/c1-15-10-21(13-33-16(2)30-31-27(15)33)35-25(19-6-8-20(29)9-7-19)26-24(28(35)37)23(18-4-5-18)14-34(26)22-11-32(12-22)17(3)36/h6-10,13-14,18,22,25H,4-5,11-12H2,1-3H3
InChIKeyCASINEGODQBEAL-UHFFFAOYSA-N
MW515.02 g/mol
LogP4.83
Rot. Bonds4

About 1-(1-acetylazetidin-3-yl)-6-(4-chlorophenyl)-3-cyclopropyl-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-6H-pyrrolo[3,4-b]pyrrol-4-one

1-(1-acetylazetidin-3-yl)-6-(4-chlorophenyl)-3-cyclopropyl-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-6H-pyrrolo[3,4-b]pyrrol-4-one (PubChem CID 122553486) has the molecular formula C28H27ClN6O2 and a molecular weight of 515.02 g/mol. Its IUPAC name is 1-(1-acetylazetidin-3-yl)-6-(4-chlorophenyl)-3-cyclopropyl-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-6H-pyrrolo[3,4-b]pyrrol-4-one.

Molecular Properties

Compound Name1-(1-acetylazetidin-3-yl)-6-(4-chlorophenyl)-3-cyclopropyl-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-6H-pyrrolo[3,4-b]pyrrol-4-one
PubChem CID122553486
Molecular FormulaC28H27ClN6O2
Molecular Weight515.02 g/mol
Exact Mass514.19
IUPAC Name1-(1-acetylazetidin-3-yl)-6-(4-chlorophenyl)-3-cyclopropyl-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-6H-pyrrolo[3,4-b]pyrrol-4-one
SMILESCC(=O)N1CC(n2cc(C3CC3)c3c2C(c2ccc(Cl)cc2)N(c2cc(C)c4nnc(C)n4c2)C3=O)C1
InChIInChI=1S/C28H27ClN6O2/c1-15-10-21(13-33-16(2)30-31-27(15)33)35-25(19-6-8-20(29)9-7-19)26-24(28(35)37)23(18-4-5-18)14-34(26)22-11-32(12-22)17(3)36/h6-10,13-14,18,22,25H,4-5,11-12H2,1-3H3
InChIKeyCASINEGODQBEAL-UHFFFAOYSA-N
XLogP4.83
TPSA75.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.02
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1-acetylazetidin-3-yl)-6-(4-chlorophenyl)-3-cyclopropyl-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-6H-pyrrolo[3,4-b]pyrrol-4-one?
The IUPAC name of 1-(1-acetylazetidin-3-yl)-6-(4-chlorophenyl)-3-cyclopropyl-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-6H-pyrrolo[3,4-b]pyrrol-4-one (CID 122553486) is 1-(1-acetylazetidin-3-yl)-6-(4-chlorophenyl)-3-cyclopropyl-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-6H-pyrrolo[3,4-b]pyrrol-4-one.
What is the SMILES notation for 1-(1-acetylazetidin-3-yl)-6-(4-chlorophenyl)-3-cyclopropyl-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-6H-pyrrolo[3,4-b]pyrrol-4-one?
The canonical SMILES for 1-(1-acetylazetidin-3-yl)-6-(4-chlorophenyl)-3-cyclopropyl-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-6H-pyrrolo[3,4-b]pyrrol-4-one is CC(=O)N1CC(n2cc(C3CC3)c3c2C(c2ccc(Cl)cc2)N(c2cc(C)c4nnc(C)n4c2)C3=O)C1.
What is the InChIKey of 1-(1-acetylazetidin-3-yl)-6-(4-chlorophenyl)-3-cyclopropyl-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-6H-pyrrolo[3,4-b]pyrrol-4-one?
The InChIKey is CASINEGODQBEAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN6O2/c1-15-10-21(13-33-16(2)30-31-27(15)33)35-25(19-6-8-20(29)9-7-19)26-24(28(35)37)23(18-4-5-18)14-34(26)22-11-32(12-22)17(3)36/h6-10,13-14,18,22,25H,4-5,11-12H2,1-3H3.
What are the key properties of 1-(1-acetylazetidin-3-yl)-6-(4-chlorophenyl)-3-cyclopropyl-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-6H-pyrrolo[3,4-b]pyrrol-4-one?
1-(1-acetylazetidin-3-yl)-6-(4-chlorophenyl)-3-cyclopropyl-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-6H-pyrrolo[3,4-b]pyrrol-4-one has a molecular weight of 515.02 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-acetylazetidin-3-yl)-6-(4-chlorophenyl)-3-cyclopropyl-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-6H-pyrrolo[3,4-b]pyrrol-4-one is sourced from PubChem (CID 122553486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).