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

C22H16Cl2FN3O3 — CID 146799190

IUPAC1-[6-chloro-3-[(3-chlorophenyl)methoxy]-2-fluorophenyl]-2-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethanone
SMILESCOc1n[nH]c2ncc(CC(=O)c3c(Cl)ccc(OCc4cccc(Cl)c4)c3F)cc12
InChIInChI=1S/C22H16Cl2FN3O3/c1-30-22-15-8-13(10-26-21(15)27-28-22)9-17(29)19-16(24)5-6-18(20(19)25)31-11-12-3-2-4-14(23)7-12/h2-8,10H,9,11H2,1H3,(H,26,27,28)
InChIKeyRXLVDNYVAMNUPS-UHFFFAOYSA-N
MW460.29 g/mol
LogP5.42
Rot. Bonds7

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

1-[6-chloro-3-[(3-chlorophenyl)methoxy]-2-fluorophenyl]-2-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethanone (PubChem CID 146799190) has the molecular formula C22H16Cl2FN3O3 and a molecular weight of 460.29 g/mol. Its IUPAC name is 1-[6-chloro-3-[(3-chlorophenyl)methoxy]-2-fluorophenyl]-2-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethanone.

Molecular Properties

Compound Name1-[6-chloro-3-[(3-chlorophenyl)methoxy]-2-fluorophenyl]-2-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethanone
PubChem CID146799190
Molecular FormulaC22H16Cl2FN3O3
Molecular Weight460.29 g/mol
Exact Mass459.06
IUPAC Name1-[6-chloro-3-[(3-chlorophenyl)methoxy]-2-fluorophenyl]-2-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethanone
SMILESCOc1n[nH]c2ncc(CC(=O)c3c(Cl)ccc(OCc4cccc(Cl)c4)c3F)cc12
InChIInChI=1S/C22H16Cl2FN3O3/c1-30-22-15-8-13(10-26-21(15)27-28-22)9-17(29)19-16(24)5-6-18(20(19)25)31-11-12-3-2-4-14(23)7-12/h2-8,10H,9,11H2,1H3,(H,26,27,28)
InChIKeyRXLVDNYVAMNUPS-UHFFFAOYSA-N
XLogP5.42
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.29
LogP ≤ 55.42
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-[(3-chlorophenyl)methoxy]-2-fluorophenyl]-2-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethanone?
The IUPAC name of 1-[6-chloro-3-[(3-chlorophenyl)methoxy]-2-fluorophenyl]-2-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethanone (CID 146799190) is 1-[6-chloro-3-[(3-chlorophenyl)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-[(3-chlorophenyl)methoxy]-2-fluorophenyl]-2-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethanone?
The canonical SMILES for 1-[6-chloro-3-[(3-chlorophenyl)methoxy]-2-fluorophenyl]-2-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethanone is COc1n[nH]c2ncc(CC(=O)c3c(Cl)ccc(OCc4cccc(Cl)c4)c3F)cc12.
What is the InChIKey of 1-[6-chloro-3-[(3-chlorophenyl)methoxy]-2-fluorophenyl]-2-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethanone?
The InChIKey is RXLVDNYVAMNUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2FN3O3/c1-30-22-15-8-13(10-26-21(15)27-28-22)9-17(29)19-16(24)5-6-18(20(19)25)31-11-12-3-2-4-14(23)7-12/h2-8,10H,9,11H2,1H3,(H,26,27,28).
What are the key properties of 1-[6-chloro-3-[(3-chlorophenyl)methoxy]-2-fluorophenyl]-2-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethanone?
1-[6-chloro-3-[(3-chlorophenyl)methoxy]-2-fluorophenyl]-2-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethanone has a molecular weight of 460.29 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-chloro-3-[(3-chlorophenyl)methoxy]-2-fluorophenyl]-2-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethanone is sourced from PubChem (CID 146799190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).