3-fluoro-N-(2-hydroxyethyl)-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,2-dimethylbenzamide

C25H24FN3O3 — CID 71055235

IUPAC3-fluoro-N-(2-hydroxyethyl)-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,2-dimethylbenzamide
SMILESCOc1ccccc1-c1c[nH]c2ncc(-c3cc(F)c(C)c(C(=O)N(C)CCO)c3)cc12
InChIInChI=1S/C25H24FN3O3/c1-15-19(25(31)29(2)8-9-30)10-16(12-22(15)26)17-11-20-21(14-28-24(20)27-13-17)18-6-4-5-7-23(18)32-3/h4-7,10-14,30H,8-9H2,1-3H3,(H,27,28)
InChIKeyMSAGRLQOGKKQMU-UHFFFAOYSA-N
MW433.48 g/mol
LogP4.42
Rot. Bonds6

About 3-fluoro-N-(2-hydroxyethyl)-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,2-dimethylbenzamide

3-fluoro-N-(2-hydroxyethyl)-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,2-dimethylbenzamide (PubChem CID 71055235) has the molecular formula C25H24FN3O3 and a molecular weight of 433.48 g/mol. Its IUPAC name is 3-fluoro-N-(2-hydroxyethyl)-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,2-dimethylbenzamide.

Molecular Properties

Compound Name3-fluoro-N-(2-hydroxyethyl)-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,2-dimethylbenzamide
PubChem CID71055235
Molecular FormulaC25H24FN3O3
Molecular Weight433.48 g/mol
Exact Mass433.18
IUPAC Name3-fluoro-N-(2-hydroxyethyl)-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,2-dimethylbenzamide
SMILESCOc1ccccc1-c1c[nH]c2ncc(-c3cc(F)c(C)c(C(=O)N(C)CCO)c3)cc12
InChIInChI=1S/C25H24FN3O3/c1-15-19(25(31)29(2)8-9-30)10-16(12-22(15)26)17-11-20-21(14-28-24(20)27-13-17)18-6-4-5-7-23(18)32-3/h4-7,10-14,30H,8-9H2,1-3H3,(H,27,28)
InChIKeyMSAGRLQOGKKQMU-UHFFFAOYSA-N
XLogP4.42
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(2-hydroxyethyl)-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,2-dimethylbenzamide?
The IUPAC name of 3-fluoro-N-(2-hydroxyethyl)-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,2-dimethylbenzamide (CID 71055235) is 3-fluoro-N-(2-hydroxyethyl)-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,2-dimethylbenzamide.
What is the SMILES notation for 3-fluoro-N-(2-hydroxyethyl)-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,2-dimethylbenzamide?
The canonical SMILES for 3-fluoro-N-(2-hydroxyethyl)-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,2-dimethylbenzamide is COc1ccccc1-c1c[nH]c2ncc(-c3cc(F)c(C)c(C(=O)N(C)CCO)c3)cc12.
What is the InChIKey of 3-fluoro-N-(2-hydroxyethyl)-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,2-dimethylbenzamide?
The InChIKey is MSAGRLQOGKKQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O3/c1-15-19(25(31)29(2)8-9-30)10-16(12-22(15)26)17-11-20-21(14-28-24(20)27-13-17)18-6-4-5-7-23(18)32-3/h4-7,10-14,30H,8-9H2,1-3H3,(H,27,28).
What are the key properties of 3-fluoro-N-(2-hydroxyethyl)-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,2-dimethylbenzamide?
3-fluoro-N-(2-hydroxyethyl)-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,2-dimethylbenzamide has a molecular weight of 433.48 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(2-hydroxyethyl)-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,2-dimethylbenzamide is sourced from PubChem (CID 71055235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).