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

C23H23F5N6O2 — CID 155251711

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

3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-fluoro-N-[(3R,4S)-4-fluoro-1-(3-methylbutanoyl)pyrrolidin-3-yl]benzamide (PubChem CID 155251711) has the molecular formula C23H23F5N6O2 and a molecular weight of 510.47 g/mol. Its IUPAC name is 3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-fluoro-N-[(3R,4S)-4-fluoro-1-(3-methylbutanoyl)pyrrolidin-3-yl]benzamide.

Molecular Properties

• Compound Name: 3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-fluoro-N-[(3R,4S)-4-fluoro-1-(3-methylbutanoyl)pyrrolidin-3-yl]benzamide
• PubChem CID: 155251711
• Molecular Formula: C23H23F5N6O2
• Molecular Weight: 510.47 g/mol
• Exact Mass: 510.18
• IUPAC Name: 3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-fluoro-N-[(3R,4S)-4-fluoro-1-(3-methylbutanoyl)pyrrolidin-3-yl]benzamide
• SMILES: CC(C)CC(=O)N1C[C@H](F)[C@H](NC(=O)c2cc(F)cc(-c3cc(C(F)(F)F)c4c(N)ncnn34)c2)C1
• InChI: InChI=1S/C23H23F5N6O2/c1-11(2)3-19(35)33-8-16(25)17(9-33)32-22(36)13-4-12(5-14(24)6-13)18-7-15(23(26,27)28)20-21(29)30-10-31-34(18)20/h4-7,10-11,16-17H,3,8-9H2,1-2H3,(H,32,36)(H2,29,30,31)/t16-,17+/m0/s1
• InChIKey: PVNQXDAHPABWLE-DLBZAZTESA-N
• XLogP: 3.46
• TPSA: 105.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.47
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-fluoro-N-[(3R,4S)-4-fluoro-1-(3-methylbutanoyl)pyrrolidin-3-yl]benzamide (CID 155251711) is 3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-fluoro-N-[(3R,4S)-4-fluoro-1-(3-methylbutanoyl)pyrrolidin-3-yl]benzamide.

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

The canonical SMILES for 3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-fluoro-N-[(3R,4S)-4-fluoro-1-(3-methylbutanoyl)pyrrolidin-3-yl]benzamide is CC(C)CC(=O)N1C[C@H](F)[C@H](NC(=O)c2cc(F)cc(-c3cc(C(F)(F)F)c4c(N)ncnn34)c2)C1.

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

The InChIKey is PVNQXDAHPABWLE-DLBZAZTESA-N. The full InChI is InChI=1S/C23H23F5N6O2/c1-11(2)3-19(35)33-8-16(25)17(9-33)32-22(36)13-4-12(5-14(24)6-13)18-7-15(23(26,27)28)20-21(29)30-10-31-34(18)20/h4-7,10-11,16-17H,3,8-9H2,1-2H3,(H,32,36)(H2,29,30,31)/t16-,17+/m0/s1.

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

3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-fluoro-N-[(3R,4S)-4-fluoro-1-(3-methylbutanoyl)pyrrolidin-3-yl]benzamide has a molecular weight of 510.47 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-fluoro-N-[(3R,4S)-4-fluoro-1-(3-methylbutanoyl)pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 155251711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).