5-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[(3R,4S)-4-fluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine

C25H29F2N7O2 — CID 170642800

About 5-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[(3R,4S)-4-fluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine

5-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[(3R,4S)-4-fluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine (PubChem CID 170642800) has the molecular formula C25H29F2N7O2 and a molecular weight of 497.55 g/mol. Its IUPAC name is 5-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[(3R,4S)-4-fluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine.

Molecular Properties

• Compound Name: 5-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[(3R,4S)-4-fluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
• PubChem CID: 170642800
• Molecular Formula: C25H29F2N7O2
• Molecular Weight: 497.55 g/mol
• Exact Mass: 497.24
• IUPAC Name: 5-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[(3R,4S)-4-fluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
• SMILES: COc1nc(N[C@@H]2CN(C3COC3)C[C@@H]2F)nn2ccc(-c3cc(F)c4nc(C)n(C(C)C)c4c3)c12
• InChI: InChI=1S/C25H29F2N7O2/c1-13(2)34-14(3)28-22-18(26)7-15(8-21(22)34)17-5-6-33-23(17)24(35-4)30-25(31-33)29-20-10-32(9-19(20)27)16-11-36-12-16/h5-8,13,16,19-20H,9-12H2,1-4H3,(H,29,31)/t19-,20+/m0/s1
• InChIKey: CGLUMZOYFXBPPK-VQTJNVASSA-N
• XLogP: 3.62
• TPSA: 81.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.55
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[(3R,4S)-4-fluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?

The IUPAC name of 5-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[(3R,4S)-4-fluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine (CID 170642800) is 5-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[(3R,4S)-4-fluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine.

What is the SMILES notation for 5-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[(3R,4S)-4-fluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?

The canonical SMILES for 5-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[(3R,4S)-4-fluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine is COc1nc(N[C@@H]2CN(C3COC3)C[C@@H]2F)nn2ccc(-c3cc(F)c4nc(C)n(C(C)C)c4c3)c12.

What is the InChIKey of 5-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[(3R,4S)-4-fluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?

The InChIKey is CGLUMZOYFXBPPK-VQTJNVASSA-N. The full InChI is InChI=1S/C25H29F2N7O2/c1-13(2)34-14(3)28-22-18(26)7-15(8-21(22)34)17-5-6-33-23(17)24(35-4)30-25(31-33)29-20-10-32(9-19(20)27)16-11-36-12-16/h5-8,13,16,19-20H,9-12H2,1-4H3,(H,29,31)/t19-,20+/m0/s1.

What are the key properties of 5-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[(3R,4S)-4-fluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?

5-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[(3R,4S)-4-fluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine has a molecular weight of 497.55 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[(3R,4S)-4-fluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 170642800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).