2-chloro-5-fluoro-N-[2-[1-(2-methylpropyl)pyrrolo[2,3-b]pyridin-3-yl]ethyl]benzamide

C20H21ClFN3O — CID 53145176

IUPAC2-chloro-5-fluoro-N-[2-[1-(2-methylpropyl)pyrrolo[2,3-b]pyridin-3-yl]ethyl]benzamide
SMILESCC(C)Cn1cc(CCNC(=O)c2cc(F)ccc2Cl)c2cccnc21
InChIInChI=1S/C20H21ClFN3O/c1-13(2)11-25-12-14(16-4-3-8-23-19(16)25)7-9-24-20(26)17-10-15(22)5-6-18(17)21/h3-6,8,10,12-13H,7,9,11H2,1-2H3,(H,24,26)
InChIKeyJNYOFTQYBQDWAQ-UHFFFAOYSA-N
MW373.86 g/mol
LogP4.46
Rot. Bonds6

About 2-chloro-5-fluoro-N-[2-[1-(2-methylpropyl)pyrrolo[2,3-b]pyridin-3-yl]ethyl]benzamide

2-chloro-5-fluoro-N-[2-[1-(2-methylpropyl)pyrrolo[2,3-b]pyridin-3-yl]ethyl]benzamide (PubChem CID 53145176) has the molecular formula C20H21ClFN3O and a molecular weight of 373.86 g/mol. Its IUPAC name is 2-chloro-5-fluoro-N-[2-[1-(2-methylpropyl)pyrrolo[2,3-b]pyridin-3-yl]ethyl]benzamide.

Molecular Properties

Compound Name2-chloro-5-fluoro-N-[2-[1-(2-methylpropyl)pyrrolo[2,3-b]pyridin-3-yl]ethyl]benzamide
PubChem CID53145176
Molecular FormulaC20H21ClFN3O
Molecular Weight373.86 g/mol
Exact Mass373.14
IUPAC Name2-chloro-5-fluoro-N-[2-[1-(2-methylpropyl)pyrrolo[2,3-b]pyridin-3-yl]ethyl]benzamide
SMILESCC(C)Cn1cc(CCNC(=O)c2cc(F)ccc2Cl)c2cccnc21
InChIInChI=1S/C20H21ClFN3O/c1-13(2)11-25-12-14(16-4-3-8-23-19(16)25)7-9-24-20(26)17-10-15(22)5-6-18(17)21/h3-6,8,10,12-13H,7,9,11H2,1-2H3,(H,24,26)
InChIKeyJNYOFTQYBQDWAQ-UHFFFAOYSA-N
XLogP4.46
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.86
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-fluoro-N-[2-[1-(2-methylpropyl)pyrrolo[2,3-b]pyridin-3-yl]ethyl]benzamide?
The IUPAC name of 2-chloro-5-fluoro-N-[2-[1-(2-methylpropyl)pyrrolo[2,3-b]pyridin-3-yl]ethyl]benzamide (CID 53145176) is 2-chloro-5-fluoro-N-[2-[1-(2-methylpropyl)pyrrolo[2,3-b]pyridin-3-yl]ethyl]benzamide.
What is the SMILES notation for 2-chloro-5-fluoro-N-[2-[1-(2-methylpropyl)pyrrolo[2,3-b]pyridin-3-yl]ethyl]benzamide?
The canonical SMILES for 2-chloro-5-fluoro-N-[2-[1-(2-methylpropyl)pyrrolo[2,3-b]pyridin-3-yl]ethyl]benzamide is CC(C)Cn1cc(CCNC(=O)c2cc(F)ccc2Cl)c2cccnc21.
What is the InChIKey of 2-chloro-5-fluoro-N-[2-[1-(2-methylpropyl)pyrrolo[2,3-b]pyridin-3-yl]ethyl]benzamide?
The InChIKey is JNYOFTQYBQDWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN3O/c1-13(2)11-25-12-14(16-4-3-8-23-19(16)25)7-9-24-20(26)17-10-15(22)5-6-18(17)21/h3-6,8,10,12-13H,7,9,11H2,1-2H3,(H,24,26).
What are the key properties of 2-chloro-5-fluoro-N-[2-[1-(2-methylpropyl)pyrrolo[2,3-b]pyridin-3-yl]ethyl]benzamide?
2-chloro-5-fluoro-N-[2-[1-(2-methylpropyl)pyrrolo[2,3-b]pyridin-3-yl]ethyl]benzamide has a molecular weight of 373.86 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-fluoro-N-[2-[1-(2-methylpropyl)pyrrolo[2,3-b]pyridin-3-yl]ethyl]benzamide is sourced from PubChem (CID 53145176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).