3-chloro-1,4-dimethyl-6-[2-[1-[3-(trifluoromethyl)phenyl]azetidin-3-yl]acetyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-one

C21H21ClF3N3O2 — CID 171808454

IUPAC3-chloro-1,4-dimethyl-6-[2-[1-[3-(trifluoromethyl)phenyl]azetidin-3-yl]acetyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-one
SMILESCc1c2c(n(C)c(=O)c1Cl)CN(C(=O)CC1CN(c3cccc(C(F)(F)F)c3)C1)C2
InChIInChI=1S/C21H21ClF3N3O2/c1-12-16-10-28(11-17(16)26(2)20(30)19(12)22)18(29)6-13-8-27(9-13)15-5-3-4-14(7-15)21(23,24)25/h3-5,7,13H,6,8-11H2,1-2H3
InChIKeyCVHDFVSUXBRELD-UHFFFAOYSA-N
MW439.87 g/mol
LogP3.73
Rot. Bonds3

About 3-chloro-1,4-dimethyl-6-[2-[1-[3-(trifluoromethyl)phenyl]azetidin-3-yl]acetyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-one

3-chloro-1,4-dimethyl-6-[2-[1-[3-(trifluoromethyl)phenyl]azetidin-3-yl]acetyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-one (PubChem CID 171808454) has the molecular formula C21H21ClF3N3O2 and a molecular weight of 439.87 g/mol. Its IUPAC name is 3-chloro-1,4-dimethyl-6-[2-[1-[3-(trifluoromethyl)phenyl]azetidin-3-yl]acetyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-one.

Molecular Properties

Compound Name3-chloro-1,4-dimethyl-6-[2-[1-[3-(trifluoromethyl)phenyl]azetidin-3-yl]acetyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-one
PubChem CID171808454
Molecular FormulaC21H21ClF3N3O2
Molecular Weight439.87 g/mol
Exact Mass439.13
IUPAC Name3-chloro-1,4-dimethyl-6-[2-[1-[3-(trifluoromethyl)phenyl]azetidin-3-yl]acetyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-one
SMILESCc1c2c(n(C)c(=O)c1Cl)CN(C(=O)CC1CN(c3cccc(C(F)(F)F)c3)C1)C2
InChIInChI=1S/C21H21ClF3N3O2/c1-12-16-10-28(11-17(16)26(2)20(30)19(12)22)18(29)6-13-8-27(9-13)15-5-3-4-14(7-15)21(23,24)25/h3-5,7,13H,6,8-11H2,1-2H3
InChIKeyCVHDFVSUXBRELD-UHFFFAOYSA-N
XLogP3.73
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.87
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-6-[2-[1-(2-methoxy-4-pyridinyl)azetidin-3-yl]acetyl]-1,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-one
CID 174288867
1,3,4-trimethyl-6-[2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]acetyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-one
CID 171808656
6-[2-[1-[2-(1,1-difluoroethyl)-4-pyridinyl]azetidin-3-yl]acetyl]-1,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-one
CID 171808466
6-[2-[1-[5-cyclopropyl-4-(trifluoromethyl)-1,3-thiazol-2-yl]azetidin-3-yl]acetyl]-1,3,4-trimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-one
CID 171808552
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
4-methyl-6-[2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]acetyl]-5,7-dihydro-1H-pyrrolo[3,4-b]pyridin-2-one
CID 171808532
(2-amino-2-oxoethyl)-[[1-[3-(trifluoromethyl)phenyl]azetidin-3-yl]methyl]carbamic acid
CID 67136682
[2-[cyclopropyl(methyl)amino]-2-oxoethyl]-[[1-[3-(trifluoromethyl)phenyl]azetidin-3-yl]methyl]carbamic acid
CID 67137223
1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 51063840
N-methyl-1-[3-(trifluoromethyl)phenyl]azetidin-3-amine
CID 117002935
(3R,4S)-4-(chloromethyl)-3-fluoro-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 70482571
2-hydroxy-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]ethanone
CID 56903793

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1,4-dimethyl-6-[2-[1-[3-(trifluoromethyl)phenyl]azetidin-3-yl]acetyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-one?
The IUPAC name of 3-chloro-1,4-dimethyl-6-[2-[1-[3-(trifluoromethyl)phenyl]azetidin-3-yl]acetyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-one (CID 171808454) is 3-chloro-1,4-dimethyl-6-[2-[1-[3-(trifluoromethyl)phenyl]azetidin-3-yl]acetyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-one.
What is the SMILES notation for 3-chloro-1,4-dimethyl-6-[2-[1-[3-(trifluoromethyl)phenyl]azetidin-3-yl]acetyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-one?
The canonical SMILES for 3-chloro-1,4-dimethyl-6-[2-[1-[3-(trifluoromethyl)phenyl]azetidin-3-yl]acetyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-one is Cc1c2c(n(C)c(=O)c1Cl)CN(C(=O)CC1CN(c3cccc(C(F)(F)F)c3)C1)C2.
What is the InChIKey of 3-chloro-1,4-dimethyl-6-[2-[1-[3-(trifluoromethyl)phenyl]azetidin-3-yl]acetyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-one?
The InChIKey is CVHDFVSUXBRELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3N3O2/c1-12-16-10-28(11-17(16)26(2)20(30)19(12)22)18(29)6-13-8-27(9-13)15-5-3-4-14(7-15)21(23,24)25/h3-5,7,13H,6,8-11H2,1-2H3.
What are the key properties of 3-chloro-1,4-dimethyl-6-[2-[1-[3-(trifluoromethyl)phenyl]azetidin-3-yl]acetyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-one?
3-chloro-1,4-dimethyl-6-[2-[1-[3-(trifluoromethyl)phenyl]azetidin-3-yl]acetyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-one has a molecular weight of 439.87 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1,4-dimethyl-6-[2-[1-[3-(trifluoromethyl)phenyl]azetidin-3-yl]acetyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-one is sourced from PubChem (CID 171808454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).