1-cyclopropyl-3-(3,4-dichlorophenyl)-5-[2-[3-fluoro-3-(fluoromethyl)azetidin-1-yl]-2-oxoethyl]pyrrolo[3,2-c]pyridin-4-one

C22H19Cl2F2N3O2 — CID 129227516

IUPAC1-cyclopropyl-3-(3,4-dichlorophenyl)-5-[2-[3-fluoro-3-(fluoromethyl)azetidin-1-yl]-2-oxoethyl]pyrrolo[3,2-c]pyridin-4-one
SMILESO=C(Cn1ccc2c(c(-c3ccc(Cl)c(Cl)c3)cn2C2CC2)c1=O)N1CC(F)(CF)C1
InChIInChI=1S/C22H19Cl2F2N3O2/c23-16-4-1-13(7-17(16)24)15-8-29(14-2-3-14)18-5-6-27(21(31)20(15)18)9-19(30)28-11-22(26,10-25)12-28/h1,4-8,14H,2-3,9-12H2
InChIKeyKUZSALAESJSDEY-UHFFFAOYSA-N
MW466.32 g/mol
LogP4.63
Rot. Bonds5

About 1-cyclopropyl-3-(3,4-dichlorophenyl)-5-[2-[3-fluoro-3-(fluoromethyl)azetidin-1-yl]-2-oxoethyl]pyrrolo[3,2-c]pyridin-4-one

1-cyclopropyl-3-(3,4-dichlorophenyl)-5-[2-[3-fluoro-3-(fluoromethyl)azetidin-1-yl]-2-oxoethyl]pyrrolo[3,2-c]pyridin-4-one (PubChem CID 129227516) has the molecular formula C22H19Cl2F2N3O2 and a molecular weight of 466.32 g/mol. Its IUPAC name is 1-cyclopropyl-3-(3,4-dichlorophenyl)-5-[2-[3-fluoro-3-(fluoromethyl)azetidin-1-yl]-2-oxoethyl]pyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name1-cyclopropyl-3-(3,4-dichlorophenyl)-5-[2-[3-fluoro-3-(fluoromethyl)azetidin-1-yl]-2-oxoethyl]pyrrolo[3,2-c]pyridin-4-one
PubChem CID129227516
Molecular FormulaC22H19Cl2F2N3O2
Molecular Weight466.32 g/mol
Exact Mass465.08
IUPAC Name1-cyclopropyl-3-(3,4-dichlorophenyl)-5-[2-[3-fluoro-3-(fluoromethyl)azetidin-1-yl]-2-oxoethyl]pyrrolo[3,2-c]pyridin-4-one
SMILESO=C(Cn1ccc2c(c(-c3ccc(Cl)c(Cl)c3)cn2C2CC2)c1=O)N1CC(F)(CF)C1
InChIInChI=1S/C22H19Cl2F2N3O2/c23-16-4-1-13(7-17(16)24)15-8-29(14-2-3-14)18-5-6-27(21(31)20(15)18)9-19(30)28-11-22(26,10-25)12-28/h1,4-8,14H,2-3,9-12H2
InChIKeyKUZSALAESJSDEY-UHFFFAOYSA-N
XLogP4.63
TPSA47.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.32
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-(3,4-dichlorophenyl)-5-[2-[3-fluoro-3-(fluoromethyl)azetidin-1-yl]-2-oxoethyl]pyrrolo[3,2-c]pyridin-4-one?
The IUPAC name of 1-cyclopropyl-3-(3,4-dichlorophenyl)-5-[2-[3-fluoro-3-(fluoromethyl)azetidin-1-yl]-2-oxoethyl]pyrrolo[3,2-c]pyridin-4-one (CID 129227516) is 1-cyclopropyl-3-(3,4-dichlorophenyl)-5-[2-[3-fluoro-3-(fluoromethyl)azetidin-1-yl]-2-oxoethyl]pyrrolo[3,2-c]pyridin-4-one.
What is the SMILES notation for 1-cyclopropyl-3-(3,4-dichlorophenyl)-5-[2-[3-fluoro-3-(fluoromethyl)azetidin-1-yl]-2-oxoethyl]pyrrolo[3,2-c]pyridin-4-one?
The canonical SMILES for 1-cyclopropyl-3-(3,4-dichlorophenyl)-5-[2-[3-fluoro-3-(fluoromethyl)azetidin-1-yl]-2-oxoethyl]pyrrolo[3,2-c]pyridin-4-one is O=C(Cn1ccc2c(c(-c3ccc(Cl)c(Cl)c3)cn2C2CC2)c1=O)N1CC(F)(CF)C1.
What is the InChIKey of 1-cyclopropyl-3-(3,4-dichlorophenyl)-5-[2-[3-fluoro-3-(fluoromethyl)azetidin-1-yl]-2-oxoethyl]pyrrolo[3,2-c]pyridin-4-one?
The InChIKey is KUZSALAESJSDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2F2N3O2/c23-16-4-1-13(7-17(16)24)15-8-29(14-2-3-14)18-5-6-27(21(31)20(15)18)9-19(30)28-11-22(26,10-25)12-28/h1,4-8,14H,2-3,9-12H2.
What are the key properties of 1-cyclopropyl-3-(3,4-dichlorophenyl)-5-[2-[3-fluoro-3-(fluoromethyl)azetidin-1-yl]-2-oxoethyl]pyrrolo[3,2-c]pyridin-4-one?
1-cyclopropyl-3-(3,4-dichlorophenyl)-5-[2-[3-fluoro-3-(fluoromethyl)azetidin-1-yl]-2-oxoethyl]pyrrolo[3,2-c]pyridin-4-one has a molecular weight of 466.32 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-(3,4-dichlorophenyl)-5-[2-[3-fluoro-3-(fluoromethyl)azetidin-1-yl]-2-oxoethyl]pyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 129227516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).