5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-N-[(3R,4S)-4-fluoro-1-(pyridine-2-carbonyl)pyrrolidin-3-yl]-2-methylbenzamide

C25H20F5N7O2 — CID 155251840

About 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-N-[(3R,4S)-4-fluoro-1-(pyridine-2-carbonyl)pyrrolidin-3-yl]-2-methylbenzamide

5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-N-[(3R,4S)-4-fluoro-1-(pyridine-2-carbonyl)pyrrolidin-3-yl]-2-methylbenzamide (PubChem CID 155251840) has the molecular formula C25H20F5N7O2 and a molecular weight of 545.47 g/mol. Its IUPAC name is 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-N-[(3R,4S)-4-fluoro-1-(pyridine-2-carbonyl)pyrrolidin-3-yl]-2-methylbenzamide.

Molecular Properties

• Compound Name: 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-N-[(3R,4S)-4-fluoro-1-(pyridine-2-carbonyl)pyrrolidin-3-yl]-2-methylbenzamide
• PubChem CID: 155251840
• Molecular Formula: C25H20F5N7O2
• Molecular Weight: 545.47 g/mol
• Exact Mass: 545.16
• IUPAC Name: 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-N-[(3R,4S)-4-fluoro-1-(pyridine-2-carbonyl)pyrrolidin-3-yl]-2-methylbenzamide
• SMILES: Cc1cc(F)c(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)N[C@@H]1CN(C(=O)c2ccccn2)C[C@@H]1F
• InChI: InChI=1S/C25H20F5N7O2/c1-12-6-16(26)14(20-8-15(25(28,29)30)21-22(31)33-11-34-37(20)21)7-13(12)23(38)35-19-10-36(9-17(19)27)24(39)18-4-2-3-5-32-18/h2-8,11,17,19H,9-10H2,1H3,(H,35,38)(H2,31,33,34)/t17-,19+/m0/s1
• InChIKey: LKKJZYZLPCKIQM-PKOBYXMFSA-N
• XLogP: 3.43
• TPSA: 118.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.47
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-N-[(3R,4S)-4-fluoro-1-(pyridine-2-carbonyl)pyrrolidin-3-yl]-2-methylbenzamide?

The IUPAC name of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-N-[(3R,4S)-4-fluoro-1-(pyridine-2-carbonyl)pyrrolidin-3-yl]-2-methylbenzamide (CID 155251840) is 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-N-[(3R,4S)-4-fluoro-1-(pyridine-2-carbonyl)pyrrolidin-3-yl]-2-methylbenzamide.

What is the SMILES notation for 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-N-[(3R,4S)-4-fluoro-1-(pyridine-2-carbonyl)pyrrolidin-3-yl]-2-methylbenzamide?

The canonical SMILES for 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-N-[(3R,4S)-4-fluoro-1-(pyridine-2-carbonyl)pyrrolidin-3-yl]-2-methylbenzamide is Cc1cc(F)c(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)N[C@@H]1CN(C(=O)c2ccccn2)C[C@@H]1F.

What is the InChIKey of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-N-[(3R,4S)-4-fluoro-1-(pyridine-2-carbonyl)pyrrolidin-3-yl]-2-methylbenzamide?

The InChIKey is LKKJZYZLPCKIQM-PKOBYXMFSA-N. The full InChI is InChI=1S/C25H20F5N7O2/c1-12-6-16(26)14(20-8-15(25(28,29)30)21-22(31)33-11-34-37(20)21)7-13(12)23(38)35-19-10-36(9-17(19)27)24(39)18-4-2-3-5-32-18/h2-8,11,17,19H,9-10H2,1H3,(H,35,38)(H2,31,33,34)/t17-,19+/m0/s1.

What are the key properties of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-N-[(3R,4S)-4-fluoro-1-(pyridine-2-carbonyl)pyrrolidin-3-yl]-2-methylbenzamide?

5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-N-[(3R,4S)-4-fluoro-1-(pyridine-2-carbonyl)pyrrolidin-3-yl]-2-methylbenzamide has a molecular weight of 545.47 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-N-[(3R,4S)-4-fluoro-1-(pyridine-2-carbonyl)pyrrolidin-3-yl]-2-methylbenzamide is sourced from PubChem (CID 155251840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).