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

C29H31ClF7N7O3 — CID 155252217

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

5-[4-amino-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-chloro-N-[(3R,4S)-4-fluoro-1-[2-hydroxy-2-(trifluoromethyl)butanoyl]pyrrolidin-3-yl]benzamide (PubChem CID 155252217) has the molecular formula C29H31ClF7N7O3 and a molecular weight of 694.05 g/mol. Its IUPAC name is 5-[4-amino-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-chloro-N-[(3R,4S)-4-fluoro-1-[2-hydroxy-2-(trifluoromethyl)butanoyl]pyrrolidin-3-yl]benzamide.

Molecular Properties

• Compound Name: 5-[4-amino-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-chloro-N-[(3R,4S)-4-fluoro-1-[2-hydroxy-2-(trifluoromethyl)butanoyl]pyrrolidin-3-yl]benzamide
• PubChem CID: 155252217
• Molecular Formula: C29H31ClF7N7O3
• Molecular Weight: 694.05 g/mol
• Exact Mass: 693.21
• IUPAC Name: 5-[4-amino-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-chloro-N-[(3R,4S)-4-fluoro-1-[2-hydroxy-2-(trifluoromethyl)butanoyl]pyrrolidin-3-yl]benzamide
• SMILES: CCC(O)(C(=O)N1C[C@H](F)[C@H](NC(=O)c2cc(-c3cc(CN4CCC(C(F)(F)F)CC4)c4c(N)ncnn34)ccc2Cl)C1)C(F)(F)F
• InChI: InChI=1S/C29H31ClF7N7O3/c1-2-27(47,29(35,36)37)26(46)43-12-20(31)21(13-43)41-25(45)18-9-15(3-4-19(18)30)22-10-16(23-24(38)39-14-40-44(22)23)11-42-7-5-17(6-8-42)28(32,33)34/h3-4,9-10,14,17,20-21,47H,2,5-8,11-13H2,1H3,(H,41,45)(H2,38,39,40)/t20-,21+,27?/m0/s1
• InChIKey: UNSDCUSCFBASIE-QVRKZYGESA-N
• XLogP: 4.39
• TPSA: 129.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	694.05
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-[4-amino-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-chloro-N-[(3R,4S)-4-fluoro-1-[2-hydroxy-2-(trifluoromethyl)butanoyl]pyrrolidin-3-yl]benzamide (CID 155252217) is 5-[4-amino-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-chloro-N-[(3R,4S)-4-fluoro-1-[2-hydroxy-2-(trifluoromethyl)butanoyl]pyrrolidin-3-yl]benzamide.

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

The canonical SMILES for 5-[4-amino-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-chloro-N-[(3R,4S)-4-fluoro-1-[2-hydroxy-2-(trifluoromethyl)butanoyl]pyrrolidin-3-yl]benzamide is CCC(O)(C(=O)N1C[C@H](F)[C@H](NC(=O)c2cc(-c3cc(CN4CCC(C(F)(F)F)CC4)c4c(N)ncnn34)ccc2Cl)C1)C(F)(F)F.

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

The InChIKey is UNSDCUSCFBASIE-QVRKZYGESA-N. The full InChI is InChI=1S/C29H31ClF7N7O3/c1-2-27(47,29(35,36)37)26(46)43-12-20(31)21(13-43)41-25(45)18-9-15(3-4-19(18)30)22-10-16(23-24(38)39-14-40-44(22)23)11-42-7-5-17(6-8-42)28(32,33)34/h3-4,9-10,14,17,20-21,47H,2,5-8,11-13H2,1H3,(H,41,45)(H2,38,39,40)/t20-,21+,27?/m0/s1.

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

5-[4-amino-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-chloro-N-[(3R,4S)-4-fluoro-1-[2-hydroxy-2-(trifluoromethyl)butanoyl]pyrrolidin-3-yl]benzamide has a molecular weight of 694.05 g/mol, XLogP of 4.39, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-amino-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-chloro-N-[(3R,4S)-4-fluoro-1-[2-hydroxy-2-(trifluoromethyl)butanoyl]pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 155252217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).