4-chloro-N-[2-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]ethyl]-3-(trifluoromethyl)benzamide

C23H17ClF3N3O — CID 166062968

IUPAC4-chloro-N-[2-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]ethyl]-3-(trifluoromethyl)benzamide
SMILESO=C(NCCc1cccc(-c2cnc3[nH]ccc3c2)c1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C23H17ClF3N3O/c24-20-5-4-17(12-19(20)23(25,26)27)22(31)29-8-6-14-2-1-3-15(10-14)18-11-16-7-9-28-21(16)30-13-18/h1-5,7,9-13H,6,8H2,(H,28,30)(H,29,31)
InChIKeyTVZUEVZYWZETOI-UHFFFAOYSA-N
MW443.86 g/mol
LogP5.87
Rot. Bonds5

About 4-chloro-N-[2-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]ethyl]-3-(trifluoromethyl)benzamide

4-chloro-N-[2-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]ethyl]-3-(trifluoromethyl)benzamide (PubChem CID 166062968) has the molecular formula C23H17ClF3N3O and a molecular weight of 443.86 g/mol. Its IUPAC name is 4-chloro-N-[2-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]ethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-chloro-N-[2-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]ethyl]-3-(trifluoromethyl)benzamide
PubChem CID166062968
Molecular FormulaC23H17ClF3N3O
Molecular Weight443.86 g/mol
Exact Mass443.10
IUPAC Name4-chloro-N-[2-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]ethyl]-3-(trifluoromethyl)benzamide
SMILESO=C(NCCc1cccc(-c2cnc3[nH]ccc3c2)c1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C23H17ClF3N3O/c24-20-5-4-17(12-19(20)23(25,26)27)22(31)29-8-6-14-2-1-3-15(10-14)18-11-16-7-9-28-21(16)30-13-18/h1-5,7,9-13H,6,8H2,(H,28,30)(H,29,31)
InChIKeyTVZUEVZYWZETOI-UHFFFAOYSA-N
XLogP5.87
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.86
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]ethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-chloro-N-[2-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]ethyl]-3-(trifluoromethyl)benzamide (CID 166062968) is 4-chloro-N-[2-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]ethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-chloro-N-[2-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]ethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-chloro-N-[2-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]ethyl]-3-(trifluoromethyl)benzamide is O=C(NCCc1cccc(-c2cnc3[nH]ccc3c2)c1)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-chloro-N-[2-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]ethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is TVZUEVZYWZETOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF3N3O/c24-20-5-4-17(12-19(20)23(25,26)27)22(31)29-8-6-14-2-1-3-15(10-14)18-11-16-7-9-28-21(16)30-13-18/h1-5,7,9-13H,6,8H2,(H,28,30)(H,29,31).
What are the key properties of 4-chloro-N-[2-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]ethyl]-3-(trifluoromethyl)benzamide?
4-chloro-N-[2-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]ethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 443.86 g/mol, XLogP of 5.87, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]ethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 166062968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).