[2-chloro-6-fluoro-3-(pyridin-4-ylmethoxy)phenyl]-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone

C20H12Cl2FN3O2 — CID 58086888

IUPAC[2-chloro-6-fluoro-3-(pyridin-4-ylmethoxy)phenyl]-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
SMILESO=C(c1c(F)ccc(OCc2ccncc2)c1Cl)c1c[nH]c2ncc(Cl)cc12
InChIInChI=1S/C20H12Cl2FN3O2/c21-12-7-13-14(9-26-20(13)25-8-12)19(27)17-15(23)1-2-16(18(17)22)28-10-11-3-5-24-6-4-11/h1-9H,10H2,(H,25,26)
InChIKeyMSYXVFOQLWULJT-UHFFFAOYSA-N
MW416.24 g/mol
LogP5.21
Rot. Bonds5

About [2-chloro-6-fluoro-3-(pyridin-4-ylmethoxy)phenyl]-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone

[2-chloro-6-fluoro-3-(pyridin-4-ylmethoxy)phenyl]-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone (PubChem CID 58086888) has the molecular formula C20H12Cl2FN3O2 and a molecular weight of 416.24 g/mol. Its IUPAC name is [2-chloro-6-fluoro-3-(pyridin-4-ylmethoxy)phenyl]-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone.

Molecular Properties

Compound Name[2-chloro-6-fluoro-3-(pyridin-4-ylmethoxy)phenyl]-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
PubChem CID58086888
Molecular FormulaC20H12Cl2FN3O2
Molecular Weight416.24 g/mol
Exact Mass415.03
IUPAC Name[2-chloro-6-fluoro-3-(pyridin-4-ylmethoxy)phenyl]-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
SMILESO=C(c1c(F)ccc(OCc2ccncc2)c1Cl)c1c[nH]c2ncc(Cl)cc12
InChIInChI=1S/C20H12Cl2FN3O2/c21-12-7-13-14(9-26-20(13)25-8-12)19(27)17-15(23)1-2-16(18(17)22)28-10-11-3-5-24-6-4-11/h1-9H,10H2,(H,25,26)
InChIKeyMSYXVFOQLWULJT-UHFFFAOYSA-N
XLogP5.21
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.24
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-6-fluoro-3-(pyridin-4-ylmethoxy)phenyl]-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The IUPAC name of [2-chloro-6-fluoro-3-(pyridin-4-ylmethoxy)phenyl]-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone (CID 58086888) is [2-chloro-6-fluoro-3-(pyridin-4-ylmethoxy)phenyl]-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone.
What is the SMILES notation for [2-chloro-6-fluoro-3-(pyridin-4-ylmethoxy)phenyl]-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The canonical SMILES for [2-chloro-6-fluoro-3-(pyridin-4-ylmethoxy)phenyl]-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone is O=C(c1c(F)ccc(OCc2ccncc2)c1Cl)c1c[nH]c2ncc(Cl)cc12.
What is the InChIKey of [2-chloro-6-fluoro-3-(pyridin-4-ylmethoxy)phenyl]-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The InChIKey is MSYXVFOQLWULJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl2FN3O2/c21-12-7-13-14(9-26-20(13)25-8-12)19(27)17-15(23)1-2-16(18(17)22)28-10-11-3-5-24-6-4-11/h1-9H,10H2,(H,25,26).
What are the key properties of [2-chloro-6-fluoro-3-(pyridin-4-ylmethoxy)phenyl]-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
[2-chloro-6-fluoro-3-(pyridin-4-ylmethoxy)phenyl]-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone has a molecular weight of 416.24 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-6-fluoro-3-(pyridin-4-ylmethoxy)phenyl]-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone is sourced from PubChem (CID 58086888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).