5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]-N'-methylpyridine-3-carboximidamide

C24H20F4N8 — CID 162668758

About 5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]-N'-methylpyridine-3-carboximidamide

5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]-N'-methylpyridine-3-carboximidamide (PubChem CID 162668758) has the molecular formula C24H20F4N8 and a molecular weight of 496.47 g/mol. Its IUPAC name is 5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]-N'-methylpyridine-3-carboximidamide.

Molecular Properties

• Compound Name: 5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]-N'-methylpyridine-3-carboximidamide
• PubChem CID: 162668758
• Molecular Formula: C24H20F4N8
• Molecular Weight: 496.47 g/mol
• Exact Mass: 496.17
• IUPAC Name: 5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]-N'-methylpyridine-3-carboximidamide
• SMILES: CCNc1cc(F)cc2c1[nH]c1ncc(-c3cncc(/C(N)=N\C)c3)c(-n3ccc(C(F)(F)F)n3)c12
• InChI: InChI=1S/C24H20F4N8/c1-3-32-17-8-14(25)7-15-19-21(36-5-4-18(35-36)24(26,27)28)16(11-33-23(19)34-20(15)17)12-6-13(10-31-9-12)22(29)30-2/h4-11,32H,3H2,1-2H3,(H2,29,30)(H,33,34)
• InChIKey: JDTGKUNVWGBIQV-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 109.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.47
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]-N'-methylpyridine-3-carboximidamide?

The IUPAC name of 5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]-N'-methylpyridine-3-carboximidamide (CID 162668758) is 5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]-N'-methylpyridine-3-carboximidamide.

What is the SMILES notation for 5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]-N'-methylpyridine-3-carboximidamide?

The canonical SMILES for 5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]-N'-methylpyridine-3-carboximidamide is CCNc1cc(F)cc2c1[nH]c1ncc(-c3cncc(/C(N)=N\C)c3)c(-n3ccc(C(F)(F)F)n3)c12.

What is the InChIKey of 5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]-N'-methylpyridine-3-carboximidamide?

The InChIKey is JDTGKUNVWGBIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F4N8/c1-3-32-17-8-14(25)7-15-19-21(36-5-4-18(35-36)24(26,27)28)16(11-33-23(19)34-20(15)17)12-6-13(10-31-9-12)22(29)30-2/h4-11,32H,3H2,1-2H3,(H2,29,30)(H,33,34).

What are the key properties of 5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]-N'-methylpyridine-3-carboximidamide?

5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]-N'-methylpyridine-3-carboximidamide has a molecular weight of 496.47 g/mol, XLogP of 4.89, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]-N'-methylpyridine-3-carboximidamide is sourced from PubChem (CID 162668758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).