4-[3-(3,3-difluoroazetidin-1-yl)prop-1-ynyl]-N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-methylpyridine-2-carboxamide

C28H23F3N4O2 — CID 176599242

About 4-[3-(3,3-difluoroazetidin-1-yl)prop-1-ynyl]-N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-methylpyridine-2-carboxamide

4-[3-(3,3-difluoroazetidin-1-yl)prop-1-ynyl]-N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-methylpyridine-2-carboxamide (PubChem CID 176599242) has the molecular formula C28H23F3N4O2 and a molecular weight of 504.51 g/mol. Its IUPAC name is 4-[3-(3,3-difluoroazetidin-1-yl)prop-1-ynyl]-N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-methylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[3-(3,3-difluoroazetidin-1-yl)prop-1-ynyl]-N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-methylpyridine-2-carboxamide
• PubChem CID: 176599242
• Molecular Formula: C28H23F3N4O2
• Molecular Weight: 504.51 g/mol
• Exact Mass: 504.18
• IUPAC Name: 4-[3-(3,3-difluoroazetidin-1-yl)prop-1-ynyl]-N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-methylpyridine-2-carboxamide
• SMILES: Cc1cc(C#CCN2CC(F)(F)C2)cc(C(=O)NC(c2cc3ccccc3[nH]2)c2cc(F)ccc2O)n1
• InChI: InChI=1S/C28H23F3N4O2/c1-17-11-18(5-4-10-35-15-28(30,31)16-35)12-24(32-17)27(37)34-26(21-14-20(29)8-9-25(21)36)23-13-19-6-2-3-7-22(19)33-23/h2-3,6-9,11-14,26,33,36H,10,15-16H2,1H3,(H,34,37)
• InChIKey: FICLCEPXQFUQQI-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 81.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.51
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,3-difluoroazetidin-1-yl)prop-1-ynyl]-N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-methylpyridine-2-carboxamide?

The IUPAC name of 4-[3-(3,3-difluoroazetidin-1-yl)prop-1-ynyl]-N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-methylpyridine-2-carboxamide (CID 176599242) is 4-[3-(3,3-difluoroazetidin-1-yl)prop-1-ynyl]-N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-methylpyridine-2-carboxamide.

What is the SMILES notation for 4-[3-(3,3-difluoroazetidin-1-yl)prop-1-ynyl]-N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-methylpyridine-2-carboxamide?

The canonical SMILES for 4-[3-(3,3-difluoroazetidin-1-yl)prop-1-ynyl]-N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-methylpyridine-2-carboxamide is Cc1cc(C#CCN2CC(F)(F)C2)cc(C(=O)NC(c2cc3ccccc3[nH]2)c2cc(F)ccc2O)n1.

What is the InChIKey of 4-[3-(3,3-difluoroazetidin-1-yl)prop-1-ynyl]-N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-methylpyridine-2-carboxamide?

The InChIKey is FICLCEPXQFUQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N4O2/c1-17-11-18(5-4-10-35-15-28(30,31)16-35)12-24(32-17)27(37)34-26(21-14-20(29)8-9-25(21)36)23-13-19-6-2-3-7-22(19)33-23/h2-3,6-9,11-14,26,33,36H,10,15-16H2,1H3,(H,34,37).

What are the key properties of 4-[3-(3,3-difluoroazetidin-1-yl)prop-1-ynyl]-N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-methylpyridine-2-carboxamide?

4-[3-(3,3-difluoroazetidin-1-yl)prop-1-ynyl]-N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-methylpyridine-2-carboxamide has a molecular weight of 504.51 g/mol, XLogP of 4.54, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(3,3-difluoroazetidin-1-yl)prop-1-ynyl]-N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-methylpyridine-2-carboxamide is sourced from PubChem (CID 176599242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).