4-fluoro-3-[(1H-pyrrolo[2,3-b]pyridin-5-ylamino)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide

C22H16F4N4O — CID 162361903

About 4-fluoro-3-[(1H-pyrrolo[2,3-b]pyridin-5-ylamino)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide

4-fluoro-3-[(1H-pyrrolo[2,3-b]pyridin-5-ylamino)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 162361903) has the molecular formula C22H16F4N4O and a molecular weight of 428.39 g/mol. Its IUPAC name is 4-fluoro-3-[(1H-pyrrolo[2,3-b]pyridin-5-ylamino)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 4-fluoro-3-[(1H-pyrrolo[2,3-b]pyridin-5-ylamino)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 162361903
• Molecular Formula: C22H16F4N4O
• Molecular Weight: 428.39 g/mol
• Exact Mass: 428.13
• IUPAC Name: 4-fluoro-3-[(1H-pyrrolo[2,3-b]pyridin-5-ylamino)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide
• SMILES: O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(F)c(CNc2cnc3[nH]ccc3c2)c1
• InChI: InChI=1S/C22H16F4N4O/c23-19-5-4-14(21(31)30-17-3-1-2-16(10-17)22(24,25)26)8-15(19)11-28-18-9-13-6-7-27-20(13)29-12-18/h1-10,12,28H,11H2,(H,27,29)(H,30,31)
• InChIKey: ANRNCFJPGMLZHZ-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 69.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.39
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(1H-pyrrolo[2,3-b]pyridin-5-ylamino)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 4-fluoro-3-[(1H-pyrrolo[2,3-b]pyridin-5-ylamino)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide (CID 162361903) is 4-fluoro-3-[(1H-pyrrolo[2,3-b]pyridin-5-ylamino)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 4-fluoro-3-[(1H-pyrrolo[2,3-b]pyridin-5-ylamino)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 4-fluoro-3-[(1H-pyrrolo[2,3-b]pyridin-5-ylamino)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide is O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(F)c(CNc2cnc3[nH]ccc3c2)c1.

What is the InChIKey of 4-fluoro-3-[(1H-pyrrolo[2,3-b]pyridin-5-ylamino)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide?

The InChIKey is ANRNCFJPGMLZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F4N4O/c23-19-5-4-14(21(31)30-17-3-1-2-16(10-17)22(24,25)26)8-15(19)11-28-18-9-13-6-7-27-20(13)29-12-18/h1-10,12,28H,11H2,(H,27,29)(H,30,31).

What are the key properties of 4-fluoro-3-[(1H-pyrrolo[2,3-b]pyridin-5-ylamino)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide?

4-fluoro-3-[(1H-pyrrolo[2,3-b]pyridin-5-ylamino)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 428.39 g/mol, XLogP of 5.59, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-3-[(1H-pyrrolo[2,3-b]pyridin-5-ylamino)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 162361903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).