2-chloro-5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylaniline

C21H16ClF2N3O — CID 138737844

IUPAC2-chloro-5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylaniline
SMILESCNc1cc(-c2cnc3[nH]cc(-c4cc(F)cc(F)c4OC)c3c2)ccc1Cl
InChIInChI=1S/C21H16ClF2N3O/c1-25-19-6-11(3-4-17(19)22)12-5-15-16(10-27-21(15)26-9-12)14-7-13(23)8-18(24)20(14)28-2/h3-10,25H,1-2H3,(H,26,27)
InChIKeyDEXHXDGEPBGWNK-UHFFFAOYSA-N
MW399.83 g/mol
LogP5.88
Rot. Bonds4

About 2-chloro-5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylaniline

2-chloro-5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylaniline (PubChem CID 138737844) has the molecular formula C21H16ClF2N3O and a molecular weight of 399.83 g/mol. Its IUPAC name is 2-chloro-5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylaniline.

Molecular Properties

Compound Name2-chloro-5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylaniline
PubChem CID138737844
Molecular FormulaC21H16ClF2N3O
Molecular Weight399.83 g/mol
Exact Mass399.09
IUPAC Name2-chloro-5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylaniline
SMILESCNc1cc(-c2cnc3[nH]cc(-c4cc(F)cc(F)c4OC)c3c2)ccc1Cl
InChIInChI=1S/C21H16ClF2N3O/c1-25-19-6-11(3-4-17(19)22)12-5-15-16(10-27-21(15)26-9-12)14-7-13(23)8-18(24)20(14)28-2/h3-10,25H,1-2H3,(H,26,27)
InChIKeyDEXHXDGEPBGWNK-UHFFFAOYSA-N
XLogP5.88
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.83
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylaniline?
The IUPAC name of 2-chloro-5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylaniline (CID 138737844) is 2-chloro-5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylaniline.
What is the SMILES notation for 2-chloro-5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylaniline?
The canonical SMILES for 2-chloro-5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylaniline is CNc1cc(-c2cnc3[nH]cc(-c4cc(F)cc(F)c4OC)c3c2)ccc1Cl.
What is the InChIKey of 2-chloro-5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylaniline?
The InChIKey is DEXHXDGEPBGWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF2N3O/c1-25-19-6-11(3-4-17(19)22)12-5-15-16(10-27-21(15)26-9-12)14-7-13(23)8-18(24)20(14)28-2/h3-10,25H,1-2H3,(H,26,27).
What are the key properties of 2-chloro-5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylaniline?
2-chloro-5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylaniline has a molecular weight of 399.83 g/mol, XLogP of 5.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylaniline is sourced from PubChem (CID 138737844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).