2-cyclopropyl-4-[3-[2-(1,4-dimethyl-2-oxo-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-oxoethyl]azetidin-1-yl]-6-(trifluoromethyl)benzonitrile

C25H25F3N4O2 — CID 171808442

IUPAC2-cyclopropyl-4-[3-[2-(1,4-dimethyl-2-oxo-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-oxoethyl]azetidin-1-yl]-6-(trifluoromethyl)benzonitrile
SMILESCc1cc(=O)n(C)c2c1CN(C(=O)CC1CN(c3cc(C4CC4)c(C#N)c(C(F)(F)F)c3)C1)C2
InChIInChI=1S/C25H25F3N4O2/c1-14-5-23(33)30(2)22-13-32(12-20(14)22)24(34)6-15-10-31(11-15)17-7-18(16-3-4-16)19(9-29)21(8-17)25(26,27)28/h5,7-8,15-16H,3-4,6,10-13H2,1-2H3
InChIKeyGPNKNWQOURLIMD-UHFFFAOYSA-N
MW470.50 g/mol
LogP3.83
Rot. Bonds4

About 2-cyclopropyl-4-[3-[2-(1,4-dimethyl-2-oxo-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-oxoethyl]azetidin-1-yl]-6-(trifluoromethyl)benzonitrile

2-cyclopropyl-4-[3-[2-(1,4-dimethyl-2-oxo-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-oxoethyl]azetidin-1-yl]-6-(trifluoromethyl)benzonitrile (PubChem CID 171808442) has the molecular formula C25H25F3N4O2 and a molecular weight of 470.50 g/mol. Its IUPAC name is 2-cyclopropyl-4-[3-[2-(1,4-dimethyl-2-oxo-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-oxoethyl]azetidin-1-yl]-6-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-cyclopropyl-4-[3-[2-(1,4-dimethyl-2-oxo-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-oxoethyl]azetidin-1-yl]-6-(trifluoromethyl)benzonitrile
PubChem CID171808442
Molecular FormulaC25H25F3N4O2
Molecular Weight470.50 g/mol
Exact Mass470.19
IUPAC Name2-cyclopropyl-4-[3-[2-(1,4-dimethyl-2-oxo-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-oxoethyl]azetidin-1-yl]-6-(trifluoromethyl)benzonitrile
SMILESCc1cc(=O)n(C)c2c1CN(C(=O)CC1CN(c3cc(C4CC4)c(C#N)c(C(F)(F)F)c3)C1)C2
InChIInChI=1S/C25H25F3N4O2/c1-14-5-23(33)30(2)22-13-32(12-20(14)22)24(34)6-15-10-31(11-15)17-7-18(16-3-4-16)19(9-29)21(8-17)25(26,27)28/h5,7-8,15-16H,3-4,6,10-13H2,1-2H3
InChIKeyGPNKNWQOURLIMD-UHFFFAOYSA-N
XLogP3.83
TPSA69.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-cyclopropyl-4-[3-[2-(1,4-dimethyl-2-oxo-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-oxoethyl]azetidin-1-yl]-6-(trifluoromethyl)benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-4-[3-[2-(1,4-dimethyl-2-oxo-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-oxoethyl]azetidin-1-yl]-6-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-cyclopropyl-4-[3-[2-(1,4-dimethyl-2-oxo-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-oxoethyl]azetidin-1-yl]-6-(trifluoromethyl)benzonitrile (CID 171808442) is 2-cyclopropyl-4-[3-[2-(1,4-dimethyl-2-oxo-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-oxoethyl]azetidin-1-yl]-6-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-cyclopropyl-4-[3-[2-(1,4-dimethyl-2-oxo-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-oxoethyl]azetidin-1-yl]-6-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-cyclopropyl-4-[3-[2-(1,4-dimethyl-2-oxo-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-oxoethyl]azetidin-1-yl]-6-(trifluoromethyl)benzonitrile is Cc1cc(=O)n(C)c2c1CN(C(=O)CC1CN(c3cc(C4CC4)c(C#N)c(C(F)(F)F)c3)C1)C2.
What is the InChIKey of 2-cyclopropyl-4-[3-[2-(1,4-dimethyl-2-oxo-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-oxoethyl]azetidin-1-yl]-6-(trifluoromethyl)benzonitrile?
The InChIKey is GPNKNWQOURLIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O2/c1-14-5-23(33)30(2)22-13-32(12-20(14)22)24(34)6-15-10-31(11-15)17-7-18(16-3-4-16)19(9-29)21(8-17)25(26,27)28/h5,7-8,15-16H,3-4,6,10-13H2,1-2H3.
What are the key properties of 2-cyclopropyl-4-[3-[2-(1,4-dimethyl-2-oxo-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-oxoethyl]azetidin-1-yl]-6-(trifluoromethyl)benzonitrile?
2-cyclopropyl-4-[3-[2-(1,4-dimethyl-2-oxo-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-oxoethyl]azetidin-1-yl]-6-(trifluoromethyl)benzonitrile has a molecular weight of 470.50 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-4-[3-[2-(1,4-dimethyl-2-oxo-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-oxoethyl]azetidin-1-yl]-6-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 171808442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).