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

C21H12Cl2F3N3O — CID 161444002

IUPAC2-chloro-N-[4-chloro-3-[5-(trifluoromethyl)-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]benzamide
SMILESO=C(Nc1ccc(Cl)c(C2=Nc3ncc(C(F)(F)F)cc3C2)c1)c1ccccc1Cl
InChIInChI=1S/C21H12Cl2F3N3O/c22-16-4-2-1-3-14(16)20(30)28-13-5-6-17(23)15(9-13)18-8-11-7-12(21(24,25)26)10-27-19(11)29-18/h1-7,9-10H,8H2,(H,28,30)
InChIKeyVZQPFVNGLVXLAE-UHFFFAOYSA-N
MW450.25 g/mol
LogP6.34
Rot. Bonds3

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

2-chloro-N-[4-chloro-3-[5-(trifluoromethyl)-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]benzamide (PubChem CID 161444002) has the molecular formula C21H12Cl2F3N3O and a molecular weight of 450.25 g/mol. Its IUPAC name is 2-chloro-N-[4-chloro-3-[5-(trifluoromethyl)-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-chloro-3-[5-(trifluoromethyl)-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]benzamide
PubChem CID161444002
Molecular FormulaC21H12Cl2F3N3O
Molecular Weight450.25 g/mol
Exact Mass449.03
IUPAC Name2-chloro-N-[4-chloro-3-[5-(trifluoromethyl)-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]benzamide
SMILESO=C(Nc1ccc(Cl)c(C2=Nc3ncc(C(F)(F)F)cc3C2)c1)c1ccccc1Cl
InChIInChI=1S/C21H12Cl2F3N3O/c22-16-4-2-1-3-14(16)20(30)28-13-5-6-17(23)15(9-13)18-8-11-7-12(21(24,25)26)10-27-19(11)29-18/h1-7,9-10H,8H2,(H,28,30)
InChIKeyVZQPFVNGLVXLAE-UHFFFAOYSA-N
XLogP6.34
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.25
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,5-dichloro-N-[4-chloro-3-(5-methyl-3H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]benzamide
CID 147408240
N-[4-chloro-3-(5-methyl-3H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 162219096
3-chloro-N-[4-chloro-3-(5-methyl-3H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]benzamide
CID 162037501
N-[4-chloro-3-(5-methyl-3H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]-1H-imidazole-5-carboxamide
CID 159861957
2-chloro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 2064029
propan-2-yl 2-[2-[2-chloro-5-(propan-2-yloxycarbonylamino)phenyl]-3H-pyrrolo[2,3-b]pyridin-5-yl]acetate
CID 147335776
N-[4-chloro-3-[5-[2-(3,3-dimethylcyclobutyl)-2-oxoethyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]furan-2-carboxamide
CID 158801294
N-[4-chloro-3-(5-methyl-3H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]morpholine-4-carboxamide
CID 158505438
ethyl N-[4-chloro-3-[5-(4-ethylphenyl)-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]carbamate
CID 162107812
2-chloro-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
CID 3609395
N-[4-chloro-3-(5-methyl-3H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]-2-imidazol-1-ylacetamide
CID 159741721
N-[4-chloro-3-[5-[4-(4-methyl-2-oxopentyl)phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]furan-2-carboxamide
CID 159662439

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-chloro-3-[5-(trifluoromethyl)-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]benzamide?
The IUPAC name of 2-chloro-N-[4-chloro-3-[5-(trifluoromethyl)-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]benzamide (CID 161444002) is 2-chloro-N-[4-chloro-3-[5-(trifluoromethyl)-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]benzamide.
What is the SMILES notation for 2-chloro-N-[4-chloro-3-[5-(trifluoromethyl)-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]benzamide?
The canonical SMILES for 2-chloro-N-[4-chloro-3-[5-(trifluoromethyl)-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]benzamide is O=C(Nc1ccc(Cl)c(C2=Nc3ncc(C(F)(F)F)cc3C2)c1)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[4-chloro-3-[5-(trifluoromethyl)-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]benzamide?
The InChIKey is VZQPFVNGLVXLAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Cl2F3N3O/c22-16-4-2-1-3-14(16)20(30)28-13-5-6-17(23)15(9-13)18-8-11-7-12(21(24,25)26)10-27-19(11)29-18/h1-7,9-10H,8H2,(H,28,30).
What are the key properties of 2-chloro-N-[4-chloro-3-[5-(trifluoromethyl)-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]benzamide?
2-chloro-N-[4-chloro-3-[5-(trifluoromethyl)-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]benzamide has a molecular weight of 450.25 g/mol, XLogP of 6.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-chloro-3-[5-(trifluoromethyl)-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]benzamide is sourced from PubChem (CID 161444002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).