ethane;5-ethyl-N-(3-fluoro-4-pyridinyl)-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-methylbutane;3-methyl-4-propylheptane

C36H57FN6 — CID 145235959

About ethane;5-ethyl-N-(3-fluoro-4-pyridinyl)-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-methylbutane;3-methyl-4-propylheptane

ethane;5-ethyl-N-(3-fluoro-4-pyridinyl)-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-methylbutane;3-methyl-4-propylheptane (PubChem CID 145235959) has the molecular formula C36H57FN6 and a molecular weight of 592.89 g/mol. Its IUPAC name is ethane;5-ethyl-N-(3-fluoro-4-pyridinyl)-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-methylbutane;3-methyl-4-propylheptane.

Molecular Properties

• Compound Name: ethane;5-ethyl-N-(3-fluoro-4-pyridinyl)-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-methylbutane;3-methyl-4-propylheptane
• PubChem CID: 145235959
• Molecular Formula: C36H57FN6
• Molecular Weight: 592.89 g/mol
• Exact Mass: 592.46
• IUPAC Name: ethane;5-ethyl-N-(3-fluoro-4-pyridinyl)-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-methylbutane;3-methyl-4-propylheptane
• SMILES: CC.CCC(C)C.CCCC(CCC)C(C)CC.CCc1ccn2nc(-c3ccccn3)nc(Nc3ccncc3F)c12
• InChI: InChI=1S/C18H15FN6.C11H24.C5H12.C2H6/c1-2-12-7-10-25-16(12)18(22-14-6-9-20-11-13(14)19)23-17(24-25)15-5-3-4-8-21-15;1-5-8-11(9-6-2)10(4)7-3;1-4-5(2)3;1-2/h3-11H,2H2,1H3,(H,20,22,23,24);10-11H,5-9H2,1-4H3;5H,4H2,1-3H3;1-2H3
• InChIKey: HYHJCGBKVHWSRE-UHFFFAOYSA-N
• XLogP: 10.96
• TPSA: 68.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.89
LogP ≤ 5	10.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethane;5-ethyl-N-(3-fluoro-4-pyridinyl)-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-methylbutane;3-methyl-4-propylheptane?

The IUPAC name of ethane;5-ethyl-N-(3-fluoro-4-pyridinyl)-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-methylbutane;3-methyl-4-propylheptane (CID 145235959) is ethane;5-ethyl-N-(3-fluoro-4-pyridinyl)-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-methylbutane;3-methyl-4-propylheptane.

What is the SMILES notation for ethane;5-ethyl-N-(3-fluoro-4-pyridinyl)-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-methylbutane;3-methyl-4-propylheptane?

The canonical SMILES for ethane;5-ethyl-N-(3-fluoro-4-pyridinyl)-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-methylbutane;3-methyl-4-propylheptane is CC.CCC(C)C.CCCC(CCC)C(C)CC.CCc1ccn2nc(-c3ccccn3)nc(Nc3ccncc3F)c12.

What is the InChIKey of ethane;5-ethyl-N-(3-fluoro-4-pyridinyl)-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-methylbutane;3-methyl-4-propylheptane?

The InChIKey is HYHJCGBKVHWSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN6.C11H24.C5H12.C2H6/c1-2-12-7-10-25-16(12)18(22-14-6-9-20-11-13(14)19)23-17(24-25)15-5-3-4-8-21-15;1-5-8-11(9-6-2)10(4)7-3;1-4-5(2)3;1-2/h3-11H,2H2,1H3,(H,20,22,23,24);10-11H,5-9H2,1-4H3;5H,4H2,1-3H3;1-2H3.

What are the key properties of ethane;5-ethyl-N-(3-fluoro-4-pyridinyl)-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-methylbutane;3-methyl-4-propylheptane?

ethane;5-ethyl-N-(3-fluoro-4-pyridinyl)-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-methylbutane;3-methyl-4-propylheptane has a molecular weight of 592.89 g/mol, XLogP of 10.96, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;5-ethyl-N-(3-fluoro-4-pyridinyl)-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-methylbutane;3-methyl-4-propylheptane is sourced from PubChem (CID 145235959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).