5-methyl-4-[2-methyl-5-[[3-(trifluoromethoxy)benzoyl]amino]anilino]-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

C31H27F3N6O3 — CID 58780445

About 5-methyl-4-[2-methyl-5-[[3-(trifluoromethoxy)benzoyl]amino]anilino]-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

5-methyl-4-[2-methyl-5-[[3-(trifluoromethoxy)benzoyl]amino]anilino]-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide (PubChem CID 58780445) has the molecular formula C31H27F3N6O3 and a molecular weight of 588.59 g/mol. Its IUPAC name is 5-methyl-4-[2-methyl-5-[[3-(trifluoromethoxy)benzoyl]amino]anilino]-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide.

Molecular Properties

• Compound Name: 5-methyl-4-[2-methyl-5-[[3-(trifluoromethoxy)benzoyl]amino]anilino]-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
• PubChem CID: 58780445
• Molecular Formula: C31H27F3N6O3
• Molecular Weight: 588.59 g/mol
• Exact Mass: 588.21
• IUPAC Name: 5-methyl-4-[2-methyl-5-[[3-(trifluoromethoxy)benzoyl]amino]anilino]-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
• SMILES: Cc1ccc(NC(=O)c2cccc(OC(F)(F)F)c2)cc1Nc1ncnn2cc(C(=O)N[C@@H](C)c3ccccc3)c(C)c12
• InChI: InChI=1S/C31H27F3N6O3/c1-18-12-13-23(38-29(41)22-10-7-11-24(14-22)43-31(32,33)34)15-26(18)39-28-27-19(2)25(16-40(27)36-17-35-28)30(42)37-20(3)21-8-5-4-6-9-21/h4-17,20H,1-3H3,(H,37,42)(H,38,41)(H,35,36,39)/t20-/m0/s1
• InChIKey: ZAORCMPQGXTBLR-FQEVSTJZSA-N
• XLogP: 6.73
• TPSA: 109.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.59
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[2-methyl-5-[[3-(trifluoromethoxy)benzoyl]amino]anilino]-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?

The IUPAC name of 5-methyl-4-[2-methyl-5-[[3-(trifluoromethoxy)benzoyl]amino]anilino]-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide (CID 58780445) is 5-methyl-4-[2-methyl-5-[[3-(trifluoromethoxy)benzoyl]amino]anilino]-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide.

What is the SMILES notation for 5-methyl-4-[2-methyl-5-[[3-(trifluoromethoxy)benzoyl]amino]anilino]-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?

The canonical SMILES for 5-methyl-4-[2-methyl-5-[[3-(trifluoromethoxy)benzoyl]amino]anilino]-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide is Cc1ccc(NC(=O)c2cccc(OC(F)(F)F)c2)cc1Nc1ncnn2cc(C(=O)N[C@@H](C)c3ccccc3)c(C)c12.

What is the InChIKey of 5-methyl-4-[2-methyl-5-[[3-(trifluoromethoxy)benzoyl]amino]anilino]-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?

The InChIKey is ZAORCMPQGXTBLR-FQEVSTJZSA-N. The full InChI is InChI=1S/C31H27F3N6O3/c1-18-12-13-23(38-29(41)22-10-7-11-24(14-22)43-31(32,33)34)15-26(18)39-28-27-19(2)25(16-40(27)36-17-35-28)30(42)37-20(3)21-8-5-4-6-9-21/h4-17,20H,1-3H3,(H,37,42)(H,38,41)(H,35,36,39)/t20-/m0/s1.

What are the key properties of 5-methyl-4-[2-methyl-5-[[3-(trifluoromethoxy)benzoyl]amino]anilino]-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?

5-methyl-4-[2-methyl-5-[[3-(trifluoromethoxy)benzoyl]amino]anilino]-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide has a molecular weight of 588.59 g/mol, XLogP of 6.73, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-4-[2-methyl-5-[[3-(trifluoromethoxy)benzoyl]amino]anilino]-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide is sourced from PubChem (CID 58780445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).