3-[3-[3-[3-(dimethylamino)prop-2-enoyl]-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide

C26H19F5N4O2 — CID 69361101

About 3-[3-[3-[3-(dimethylamino)prop-2-enoyl]-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide

3-[3-[3-[3-(dimethylamino)prop-2-enoyl]-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide (PubChem CID 69361101) has the molecular formula C26H19F5N4O2 and a molecular weight of 514.45 g/mol. Its IUPAC name is 3-[3-[3-[3-(dimethylamino)prop-2-enoyl]-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide.

Molecular Properties

• Compound Name: 3-[3-[3-[3-(dimethylamino)prop-2-enoyl]-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide
• PubChem CID: 69361101
• Molecular Formula: C26H19F5N4O2
• Molecular Weight: 514.45 g/mol
• Exact Mass: 514.14
• IUPAC Name: 3-[3-[3-[3-(dimethylamino)prop-2-enoyl]-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide
• SMILES: CN(C)C=CC(=O)c1c(-c2cccc(-c3ccc(F)c(C(N)=O)c3F)c2)nn2cc(C(F)(F)F)ccc12
• InChI: InChI=1S/C26H19F5N4O2/c1-34(2)11-10-20(36)22-19-9-6-16(26(29,30)31)13-35(19)33-24(22)15-5-3-4-14(12-15)17-7-8-18(27)21(23(17)28)25(32)37/h3-13H,1-2H3,(H2,32,37)
• InChIKey: UBTSIESNCOPPSU-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 80.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.45
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[3-(dimethylamino)prop-2-enoyl]-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide?

The IUPAC name of 3-[3-[3-[3-(dimethylamino)prop-2-enoyl]-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide (CID 69361101) is 3-[3-[3-[3-(dimethylamino)prop-2-enoyl]-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide.

What is the SMILES notation for 3-[3-[3-[3-(dimethylamino)prop-2-enoyl]-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide?

The canonical SMILES for 3-[3-[3-[3-(dimethylamino)prop-2-enoyl]-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide is CN(C)C=CC(=O)c1c(-c2cccc(-c3ccc(F)c(C(N)=O)c3F)c2)nn2cc(C(F)(F)F)ccc12.

What is the InChIKey of 3-[3-[3-[3-(dimethylamino)prop-2-enoyl]-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide?

The InChIKey is UBTSIESNCOPPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F5N4O2/c1-34(2)11-10-20(36)22-19-9-6-16(26(29,30)31)13-35(19)33-24(22)15-5-3-4-14(12-15)17-7-8-18(27)21(23(17)28)25(32)37/h3-13H,1-2H3,(H2,32,37).

What are the key properties of 3-[3-[3-[3-(dimethylamino)prop-2-enoyl]-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide?

3-[3-[3-[3-(dimethylamino)prop-2-enoyl]-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide has a molecular weight of 514.45 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-[3-(dimethylamino)prop-2-enoyl]-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide is sourced from PubChem (CID 69361101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).