2-[3-[1-[2-(cyclopropylamino)pyridine-4-carbonyl]azetidin-3-yl]-4,7-difluoroindazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide

C23H21F5N6O2 — CID 171636698

About 2-[3-[1-[2-(cyclopropylamino)pyridine-4-carbonyl]azetidin-3-yl]-4,7-difluoroindazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide

2-[3-[1-[2-(cyclopropylamino)pyridine-4-carbonyl]azetidin-3-yl]-4,7-difluoroindazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 171636698) has the molecular formula C23H21F5N6O2 and a molecular weight of 508.45 g/mol. Its IUPAC name is 2-[3-[1-[2-(cyclopropylamino)pyridine-4-carbonyl]azetidin-3-yl]-4,7-difluoroindazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-[1-[2-(cyclopropylamino)pyridine-4-carbonyl]azetidin-3-yl]-4,7-difluoroindazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
• PubChem CID: 171636698
• Molecular Formula: C23H21F5N6O2
• Molecular Weight: 508.45 g/mol
• Exact Mass: 508.16
• IUPAC Name: 2-[3-[1-[2-(cyclopropylamino)pyridine-4-carbonyl]azetidin-3-yl]-4,7-difluoroindazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
• SMILES: O=C(Cn1nc(C2CN(C(=O)c3ccnc(NC4CC4)c3)C2)c2c(F)ccc(F)c21)NCC(F)(F)F
• InChI: InChI=1S/C23H21F5N6O2/c24-15-3-4-16(25)21-19(15)20(32-34(21)10-18(35)30-11-23(26,27)28)13-8-33(9-13)22(36)12-5-6-29-17(7-12)31-14-1-2-14/h3-7,13-14H,1-2,8-11H2,(H,29,31)(H,30,35)
• InChIKey: MLJGSYZXXLGYKZ-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 92.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.45
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[2-(cyclopropylamino)pyridine-4-carbonyl]azetidin-3-yl]-4,7-difluoroindazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?

The IUPAC name of 2-[3-[1-[2-(cyclopropylamino)pyridine-4-carbonyl]azetidin-3-yl]-4,7-difluoroindazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide (CID 171636698) is 2-[3-[1-[2-(cyclopropylamino)pyridine-4-carbonyl]azetidin-3-yl]-4,7-difluoroindazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide.

What is the SMILES notation for 2-[3-[1-[2-(cyclopropylamino)pyridine-4-carbonyl]azetidin-3-yl]-4,7-difluoroindazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?

The canonical SMILES for 2-[3-[1-[2-(cyclopropylamino)pyridine-4-carbonyl]azetidin-3-yl]-4,7-difluoroindazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide is O=C(Cn1nc(C2CN(C(=O)c3ccnc(NC4CC4)c3)C2)c2c(F)ccc(F)c21)NCC(F)(F)F.

What is the InChIKey of 2-[3-[1-[2-(cyclopropylamino)pyridine-4-carbonyl]azetidin-3-yl]-4,7-difluoroindazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?

The InChIKey is MLJGSYZXXLGYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F5N6O2/c24-15-3-4-16(25)21-19(15)20(32-34(21)10-18(35)30-11-23(26,27)28)13-8-33(9-13)22(36)12-5-6-29-17(7-12)31-14-1-2-14/h3-7,13-14H,1-2,8-11H2,(H,29,31)(H,30,35).

What are the key properties of 2-[3-[1-[2-(cyclopropylamino)pyridine-4-carbonyl]azetidin-3-yl]-4,7-difluoroindazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?

2-[3-[1-[2-(cyclopropylamino)pyridine-4-carbonyl]azetidin-3-yl]-4,7-difluoroindazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 508.45 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[1-[2-(cyclopropylamino)pyridine-4-carbonyl]azetidin-3-yl]-4,7-difluoroindazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 171636698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).