1-[3-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]azetidin-1-yl]ethanone

C24H23F2N5O3 — CID 146304286

IUPAC1-[3-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]azetidin-1-yl]ethanone
SMILESCOc1cc(OC)c(F)c(Cc2c[nH]c3ncc(-c4cnn(C5CN(C(C)=O)C5)c4)cc23)c1F
InChIInChI=1S/C24H23F2N5O3/c1-13(32)30-11-17(12-30)31-10-16(9-29-31)14-4-18-15(8-28-24(18)27-7-14)5-19-22(25)20(33-2)6-21(34-3)23(19)26/h4,6-10,17H,5,11-12H2,1-3H3,(H,27,28)
InChIKeyPISONWAKLLKZBR-UHFFFAOYSA-N
MW467.48 g/mol
LogP3.72
Rot. Bonds6

About 1-[3-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]azetidin-1-yl]ethanone

1-[3-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]azetidin-1-yl]ethanone (PubChem CID 146304286) has the molecular formula C24H23F2N5O3 and a molecular weight of 467.48 g/mol. Its IUPAC name is 1-[3-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]azetidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]azetidin-1-yl]ethanone
PubChem CID146304286
Molecular FormulaC24H23F2N5O3
Molecular Weight467.48 g/mol
Exact Mass467.18
IUPAC Name1-[3-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]azetidin-1-yl]ethanone
SMILESCOc1cc(OC)c(F)c(Cc2c[nH]c3ncc(-c4cnn(C5CN(C(C)=O)C5)c4)cc23)c1F
InChIInChI=1S/C24H23F2N5O3/c1-13(32)30-11-17(12-30)31-10-16(9-29-31)14-4-18-15(8-28-24(18)27-7-14)5-19-22(25)20(33-2)6-21(34-3)23(19)26/h4,6-10,17H,5,11-12H2,1-3H3,(H,27,28)
InChIKeyPISONWAKLLKZBR-UHFFFAOYSA-N
XLogP3.72
TPSA85.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]azetidin-1-yl]ethanone?
The IUPAC name of 1-[3-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]azetidin-1-yl]ethanone (CID 146304286) is 1-[3-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]azetidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]azetidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]azetidin-1-yl]ethanone is COc1cc(OC)c(F)c(Cc2c[nH]c3ncc(-c4cnn(C5CN(C(C)=O)C5)c4)cc23)c1F.
What is the InChIKey of 1-[3-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]azetidin-1-yl]ethanone?
The InChIKey is PISONWAKLLKZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N5O3/c1-13(32)30-11-17(12-30)31-10-16(9-29-31)14-4-18-15(8-28-24(18)27-7-14)5-19-22(25)20(33-2)6-21(34-3)23(19)26/h4,6-10,17H,5,11-12H2,1-3H3,(H,27,28).
What are the key properties of 1-[3-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]azetidin-1-yl]ethanone?
1-[3-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]azetidin-1-yl]ethanone has a molecular weight of 467.48 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]azetidin-1-yl]ethanone is sourced from PubChem (CID 146304286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).