2,4-difluoro-3-[5-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide

C22H12F5N3O2 — CID 67375509

IUPAC2,4-difluoro-3-[5-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide
SMILESNC(=O)c1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(C(F)(F)F)cc4)cc23)c1F
InChIInChI=1S/C22H12F5N3O2/c23-16-6-5-13(20(28)32)18(24)17(16)19(31)15-9-30-21-14(15)7-11(8-29-21)10-1-3-12(4-2-10)22(25,26)27/h1-9H,(H2,28,32)(H,29,30)
InChIKeyQGPGLGPNLJYKPO-UHFFFAOYSA-N
MW445.35 g/mol
LogP4.86
Rot. Bonds4

About 2,4-difluoro-3-[5-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide

2,4-difluoro-3-[5-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide (PubChem CID 67375509) has the molecular formula C22H12F5N3O2 and a molecular weight of 445.35 g/mol. Its IUPAC name is 2,4-difluoro-3-[5-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide.

Molecular Properties

Compound Name2,4-difluoro-3-[5-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide
PubChem CID67375509
Molecular FormulaC22H12F5N3O2
Molecular Weight445.35 g/mol
Exact Mass445.08
IUPAC Name2,4-difluoro-3-[5-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide
SMILESNC(=O)c1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(C(F)(F)F)cc4)cc23)c1F
InChIInChI=1S/C22H12F5N3O2/c23-16-6-5-13(20(28)32)18(24)17(16)19(31)15-9-30-21-14(15)7-11(8-29-21)10-1-3-12(4-2-10)22(25,26)27/h1-9H,(H2,28,32)(H,29,30)
InChIKeyQGPGLGPNLJYKPO-UHFFFAOYSA-N
XLogP4.86
TPSA88.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.35
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-3-[5-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide?
The IUPAC name of 2,4-difluoro-3-[5-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide (CID 67375509) is 2,4-difluoro-3-[5-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide.
What is the SMILES notation for 2,4-difluoro-3-[5-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide?
The canonical SMILES for 2,4-difluoro-3-[5-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide is NC(=O)c1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(C(F)(F)F)cc4)cc23)c1F.
What is the InChIKey of 2,4-difluoro-3-[5-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide?
The InChIKey is QGPGLGPNLJYKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12F5N3O2/c23-16-6-5-13(20(28)32)18(24)17(16)19(31)15-9-30-21-14(15)7-11(8-29-21)10-1-3-12(4-2-10)22(25,26)27/h1-9H,(H2,28,32)(H,29,30).
What are the key properties of 2,4-difluoro-3-[5-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide?
2,4-difluoro-3-[5-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide has a molecular weight of 445.35 g/mol, XLogP of 4.86, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-3-[5-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide is sourced from PubChem (CID 67375509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).