1-[6-chloro-3-[(4-ethylphenyl)methoxy]-2-fluorophenyl]-2-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethanone

C24H21ClFN3O3 — CID 148774811

IUPAC1-[6-chloro-3-[(4-ethylphenyl)methoxy]-2-fluorophenyl]-2-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethanone
SMILESCCc1ccc(COc2ccc(Cl)c(C(=O)Cc3cnc4[nH]nc(OC)c4c3)c2F)cc1
InChIInChI=1S/C24H21ClFN3O3/c1-3-14-4-6-15(7-5-14)13-32-20-9-8-18(25)21(22(20)26)19(30)11-16-10-17-23(27-12-16)28-29-24(17)31-2/h4-10,12H,3,11,13H2,1-2H3,(H,27,28,29)
InChIKeyOJDDECACTSURFA-UHFFFAOYSA-N
MW453.90 g/mol
LogP5.33
Rot. Bonds8

About 1-[6-chloro-3-[(4-ethylphenyl)methoxy]-2-fluorophenyl]-2-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethanone

1-[6-chloro-3-[(4-ethylphenyl)methoxy]-2-fluorophenyl]-2-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethanone (PubChem CID 148774811) has the molecular formula C24H21ClFN3O3 and a molecular weight of 453.90 g/mol. Its IUPAC name is 1-[6-chloro-3-[(4-ethylphenyl)methoxy]-2-fluorophenyl]-2-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethanone.

Molecular Properties

Compound Name1-[6-chloro-3-[(4-ethylphenyl)methoxy]-2-fluorophenyl]-2-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethanone
PubChem CID148774811
Molecular FormulaC24H21ClFN3O3
Molecular Weight453.90 g/mol
Exact Mass453.13
IUPAC Name1-[6-chloro-3-[(4-ethylphenyl)methoxy]-2-fluorophenyl]-2-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethanone
SMILESCCc1ccc(COc2ccc(Cl)c(C(=O)Cc3cnc4[nH]nc(OC)c4c3)c2F)cc1
InChIInChI=1S/C24H21ClFN3O3/c1-3-14-4-6-15(7-5-14)13-32-20-9-8-18(25)21(22(20)26)19(30)11-16-10-17-23(27-12-16)28-29-24(17)31-2/h4-10,12H,3,11,13H2,1-2H3,(H,27,28,29)
InChIKeyOJDDECACTSURFA-UHFFFAOYSA-N
XLogP5.33
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.90
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[6-chloro-3-[(4-ethylphenyl)methoxy]-2-fluorophenyl]-2-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethanone?
The IUPAC name of 1-[6-chloro-3-[(4-ethylphenyl)methoxy]-2-fluorophenyl]-2-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethanone (CID 148774811) is 1-[6-chloro-3-[(4-ethylphenyl)methoxy]-2-fluorophenyl]-2-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethanone.
What is the SMILES notation for 1-[6-chloro-3-[(4-ethylphenyl)methoxy]-2-fluorophenyl]-2-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethanone?
The canonical SMILES for 1-[6-chloro-3-[(4-ethylphenyl)methoxy]-2-fluorophenyl]-2-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethanone is CCc1ccc(COc2ccc(Cl)c(C(=O)Cc3cnc4[nH]nc(OC)c4c3)c2F)cc1.
What is the InChIKey of 1-[6-chloro-3-[(4-ethylphenyl)methoxy]-2-fluorophenyl]-2-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethanone?
The InChIKey is OJDDECACTSURFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN3O3/c1-3-14-4-6-15(7-5-14)13-32-20-9-8-18(25)21(22(20)26)19(30)11-16-10-17-23(27-12-16)28-29-24(17)31-2/h4-10,12H,3,11,13H2,1-2H3,(H,27,28,29).
What are the key properties of 1-[6-chloro-3-[(4-ethylphenyl)methoxy]-2-fluorophenyl]-2-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethanone?
1-[6-chloro-3-[(4-ethylphenyl)methoxy]-2-fluorophenyl]-2-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethanone has a molecular weight of 453.90 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-chloro-3-[(4-ethylphenyl)methoxy]-2-fluorophenyl]-2-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethanone is sourced from PubChem (CID 148774811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).