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

C26H20ClF11N6O3 — CID 155261861

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

2-chloro-3-fluoro-N-[(3R,4S)-4-fluoro-1-[(2S)-3,3,3-trifluoro-2-methylpropanoyl]pyrrolidin-3-yl]-5-[5-(trifluoromethyl)-4-[[(2S)-3,3,3-trifluoro-2-methylpropanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzamide (PubChem CID 155261861) has the molecular formula C26H20ClF11N6O3 and a molecular weight of 708.92 g/mol. Its IUPAC name is 2-chloro-3-fluoro-N-[(3R,4S)-4-fluoro-1-[(2S)-3,3,3-trifluoro-2-methylpropanoyl]pyrrolidin-3-yl]-5-[5-(trifluoromethyl)-4-[[(2S)-3,3,3-trifluoro-2-methylpropanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-3-fluoro-N-[(3R,4S)-4-fluoro-1-[(2S)-3,3,3-trifluoro-2-methylpropanoyl]pyrrolidin-3-yl]-5-[5-(trifluoromethyl)-4-[[(2S)-3,3,3-trifluoro-2-methylpropanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzamide
• PubChem CID: 155261861
• Molecular Formula: C26H20ClF11N6O3
• Molecular Weight: 708.92 g/mol
• Exact Mass: 708.11
• IUPAC Name: 2-chloro-3-fluoro-N-[(3R,4S)-4-fluoro-1-[(2S)-3,3,3-trifluoro-2-methylpropanoyl]pyrrolidin-3-yl]-5-[5-(trifluoromethyl)-4-[[(2S)-3,3,3-trifluoro-2-methylpropanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzamide
• SMILES: C[C@@H](C(=O)Nc1ncnn2c(-c3cc(F)c(Cl)c(C(=O)N[C@@H]4CN(C(=O)[C@H](C)C(F)(F)F)C[C@@H]4F)c3)cc(C(F)(F)F)c12)C(F)(F)F
• InChI: InChI=1S/C26H20ClF11N6O3/c1-9(24(30,31)32)21(45)42-20-19-13(26(36,37)38)5-17(44(19)40-8-39-20)11-3-12(18(27)14(28)4-11)22(46)41-16-7-43(6-15(16)29)23(47)10(2)25(33,34)35/h3-5,8-10,15-16H,6-7H2,1-2H3,(H,41,46)(H,39,40,42,45)/t9-,10-,15-,16+/m0/s1
• InChIKey: VQKSWJFZHXUMCB-VUKUWZNJSA-N
• XLogP: 5.82
• TPSA: 108.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.92
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-chloro-3-fluoro-N-[(3R,4S)-4-fluoro-1-[(2S)-3,3,3-trifluoro-2-methylpropanoyl]pyrrolidin-3-yl]-5-[5-(trifluoromethyl)-4-[[(2S)-3,3,3-trifluoro-2-methylpropanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzamide (CID 155261861) is 2-chloro-3-fluoro-N-[(3R,4S)-4-fluoro-1-[(2S)-3,3,3-trifluoro-2-methylpropanoyl]pyrrolidin-3-yl]-5-[5-(trifluoromethyl)-4-[[(2S)-3,3,3-trifluoro-2-methylpropanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzamide.

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

The canonical SMILES for 2-chloro-3-fluoro-N-[(3R,4S)-4-fluoro-1-[(2S)-3,3,3-trifluoro-2-methylpropanoyl]pyrrolidin-3-yl]-5-[5-(trifluoromethyl)-4-[[(2S)-3,3,3-trifluoro-2-methylpropanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzamide is C[C@@H](C(=O)Nc1ncnn2c(-c3cc(F)c(Cl)c(C(=O)N[C@@H]4CN(C(=O)[C@H](C)C(F)(F)F)C[C@@H]4F)c3)cc(C(F)(F)F)c12)C(F)(F)F.

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

The InChIKey is VQKSWJFZHXUMCB-VUKUWZNJSA-N. The full InChI is InChI=1S/C26H20ClF11N6O3/c1-9(24(30,31)32)21(45)42-20-19-13(26(36,37)38)5-17(44(19)40-8-39-20)11-3-12(18(27)14(28)4-11)22(46)41-16-7-43(6-15(16)29)23(47)10(2)25(33,34)35/h3-5,8-10,15-16H,6-7H2,1-2H3,(H,41,46)(H,39,40,42,45)/t9-,10-,15-,16+/m0/s1.

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

2-chloro-3-fluoro-N-[(3R,4S)-4-fluoro-1-[(2S)-3,3,3-trifluoro-2-methylpropanoyl]pyrrolidin-3-yl]-5-[5-(trifluoromethyl)-4-[[(2S)-3,3,3-trifluoro-2-methylpropanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzamide has a molecular weight of 708.92 g/mol, XLogP of 5.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-3-fluoro-N-[(3R,4S)-4-fluoro-1-[(2S)-3,3,3-trifluoro-2-methylpropanoyl]pyrrolidin-3-yl]-5-[5-(trifluoromethyl)-4-[[(2S)-3,3,3-trifluoro-2-methylpropanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzamide is sourced from PubChem (CID 155261861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).