N-ethyl-6-fluoro-3-(5-fluoro-3-pyridinyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine

C22H15F5N6 — CID 146596199

About N-ethyl-6-fluoro-3-(5-fluoro-3-pyridinyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine

N-ethyl-6-fluoro-3-(5-fluoro-3-pyridinyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine (PubChem CID 146596199) has the molecular formula C22H15F5N6 and a molecular weight of 458.39 g/mol. Its IUPAC name is N-ethyl-6-fluoro-3-(5-fluoro-3-pyridinyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine.

Molecular Properties

• Compound Name: N-ethyl-6-fluoro-3-(5-fluoro-3-pyridinyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine
• PubChem CID: 146596199
• Molecular Formula: C22H15F5N6
• Molecular Weight: 458.39 g/mol
• Exact Mass: 458.13
• IUPAC Name: N-ethyl-6-fluoro-3-(5-fluoro-3-pyridinyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine
• SMILES: CCNc1cc(F)cc2c1[nH]c1ncc(-c3cncc(F)c3)c(-n3ccc(C(F)(F)F)n3)c12
• InChI: InChI=1S/C22H15F5N6/c1-2-29-16-7-12(23)6-14-18-20(33-4-3-17(32-33)22(25,26)27)15(10-30-21(18)31-19(14)16)11-5-13(24)9-28-8-11/h3-10,29H,2H2,1H3,(H,30,31)
• InChIKey: TUQYTHQJBRUCQK-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 71.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.39
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-ethyl-6-fluoro-3-(5-fluoro-3-pyridinyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine (CID 146596199) is N-ethyl-6-fluoro-3-(5-fluoro-3-pyridinyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine.

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

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

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

The InChIKey is TUQYTHQJBRUCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F5N6/c1-2-29-16-7-12(23)6-14-18-20(33-4-3-17(32-33)22(25,26)27)15(10-30-21(18)31-19(14)16)11-5-13(24)9-28-8-11/h3-10,29H,2H2,1H3,(H,30,31).

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

N-ethyl-6-fluoro-3-(5-fluoro-3-pyridinyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine has a molecular weight of 458.39 g/mol, XLogP of 5.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-6-fluoro-3-(5-fluoro-3-pyridinyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine is sourced from PubChem (CID 146596199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).