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

C27H24ClF8N5O5 — CID 160534595

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

2-chloro-3-fluoro-N-[(3R,4S)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]-5-[5-methyl-4-[(3R)-4,4,4-trifluoro-3-hydroxy-3-methyl-2-oxobutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzamide (PubChem CID 160534595) has the molecular formula C27H24ClF8N5O5 and a molecular weight of 685.96 g/mol. Its IUPAC name is 2-chloro-3-fluoro-N-[(3R,4S)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]-5-[5-methyl-4-[(3R)-4,4,4-trifluoro-3-hydroxy-3-methyl-2-oxobutyl]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-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]-5-[5-methyl-4-[(3R)-4,4,4-trifluoro-3-hydroxy-3-methyl-2-oxobutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzamide
• PubChem CID: 160534595
• Molecular Formula: C27H24ClF8N5O5
• Molecular Weight: 685.96 g/mol
• Exact Mass: 685.13
• IUPAC Name: 2-chloro-3-fluoro-N-[(3R,4S)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]-5-[5-methyl-4-[(3R)-4,4,4-trifluoro-3-hydroxy-3-methyl-2-oxobutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzamide
• SMILES: Cc1cc(-c2cc(F)c(Cl)c(C(=O)N[C@@H]3CN(C(=O)[C@@](C)(O)C(F)(F)F)C[C@@H]3F)c2)n2ncnc(CC(=O)[C@@](C)(O)C(F)(F)F)c12
• InChI: InChI=1S/C27H24ClF8N5O5/c1-11-4-18(41-21(11)16(37-10-38-41)7-19(42)24(2,45)26(31,32)33)12-5-13(20(28)14(29)6-12)22(43)39-17-9-40(8-15(17)30)23(44)25(3,46)27(34,35)36/h4-6,10,15,17,45-46H,7-9H2,1-3H3,(H,39,43)/t15-,17+,24+,25+/m0/s1
• InChIKey: QVZHMRJJABOGFK-GVKJHEANSA-N
• XLogP: 3.51
• TPSA: 137.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	685.96
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-fluoro-N-[(3R,4S)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]-5-[5-methyl-4-[(3R)-4,4,4-trifluoro-3-hydroxy-3-methyl-2-oxobutyl]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-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]-5-[5-methyl-4-[(3R)-4,4,4-trifluoro-3-hydroxy-3-methyl-2-oxobutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzamide (CID 160534595) is 2-chloro-3-fluoro-N-[(3R,4S)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]-5-[5-methyl-4-[(3R)-4,4,4-trifluoro-3-hydroxy-3-methyl-2-oxobutyl]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-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]-5-[5-methyl-4-[(3R)-4,4,4-trifluoro-3-hydroxy-3-methyl-2-oxobutyl]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-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]-5-[5-methyl-4-[(3R)-4,4,4-trifluoro-3-hydroxy-3-methyl-2-oxobutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzamide is Cc1cc(-c2cc(F)c(Cl)c(C(=O)N[C@@H]3CN(C(=O)[C@@](C)(O)C(F)(F)F)C[C@@H]3F)c2)n2ncnc(CC(=O)[C@@](C)(O)C(F)(F)F)c12.

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

The InChIKey is QVZHMRJJABOGFK-GVKJHEANSA-N. The full InChI is InChI=1S/C27H24ClF8N5O5/c1-11-4-18(41-21(11)16(37-10-38-41)7-19(42)24(2,45)26(31,32)33)12-5-13(20(28)14(29)6-12)22(43)39-17-9-40(8-15(17)30)23(44)25(3,46)27(34,35)36/h4-6,10,15,17,45-46H,7-9H2,1-3H3,(H,39,43)/t15-,17+,24+,25+/m0/s1.

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

2-chloro-3-fluoro-N-[(3R,4S)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]-5-[5-methyl-4-[(3R)-4,4,4-trifluoro-3-hydroxy-3-methyl-2-oxobutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzamide has a molecular weight of 685.96 g/mol, XLogP of 3.51, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-3-fluoro-N-[(3R,4S)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]-5-[5-methyl-4-[(3R)-4,4,4-trifluoro-3-hydroxy-3-methyl-2-oxobutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzamide is sourced from PubChem (CID 160534595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).