ethyl 5-methyl-4-(2-methyl-5-nitroanilino)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate;5-methyl-4-[2-methyl-5-[(3-methylbenzoyl)amino]anilino]-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

C48H47N11O6 — CID 158818142

About ethyl 5-methyl-4-(2-methyl-5-nitroanilino)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate;5-methyl-4-[2-methyl-5-[(3-methylbenzoyl)amino]anilino]-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

ethyl 5-methyl-4-(2-methyl-5-nitroanilino)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate;5-methyl-4-[2-methyl-5-[(3-methylbenzoyl)amino]anilino]-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide (PubChem CID 158818142) has the molecular formula C48H47N11O6 and a molecular weight of 873.98 g/mol. Its IUPAC name is ethyl 5-methyl-4-(2-methyl-5-nitroanilino)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate;5-methyl-4-[2-methyl-5-[(3-methylbenzoyl)amino]anilino]-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide.

Molecular Properties

• Compound Name: ethyl 5-methyl-4-(2-methyl-5-nitroanilino)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate;5-methyl-4-[2-methyl-5-[(3-methylbenzoyl)amino]anilino]-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
• PubChem CID: 158818142
• Molecular Formula: C48H47N11O6
• Molecular Weight: 873.98 g/mol
• Exact Mass: 873.37
• IUPAC Name: ethyl 5-methyl-4-(2-methyl-5-nitroanilino)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate;5-methyl-4-[2-methyl-5-[(3-methylbenzoyl)amino]anilino]-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
• SMILES: CCOC(=O)c1cn2ncnc(Nc3cc([N+](=O)[O-])ccc3C)c2c1C.Cc1cccc(C(=O)Nc2ccc(C)c(Nc3ncnn4cc(C(=O)N[C@@H](C)c5ccccc5)c(C)c34)c2)c1
• InChI: InChI=1S/C31H30N6O2.C17H17N5O4/c1-19-9-8-12-24(15-19)30(38)35-25-14-13-20(2)27(16-25)36-29-28-21(3)26(17-37(28)33-18-32-29)31(39)34-22(4)23-10-6-5-7-11-23;1-4-26-17(23)13-8-21-15(11(13)3)16(18-9-19-21)20-14-7-12(22(24)25)6-5-10(14)2/h5-18,22H,1-4H3,(H,34,39)(H,35,38)(H,32,33,36);5-9H,4H2,1-3H3,(H,18,19,20)/t22-;/m0./s1
• InChIKey: IVNLWZPNYJSZAJ-FTBISJDPSA-N
• XLogP: 9.32
• TPSA: 212.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	873.98
LogP ≤ 5	9.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl 5-methyl-4-(2-methyl-5-nitroanilino)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate;5-methyl-4-[2-methyl-5-[(3-methylbenzoyl)amino]anilino]-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide (CID 158818142) is ethyl 5-methyl-4-(2-methyl-5-nitroanilino)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate;5-methyl-4-[2-methyl-5-[(3-methylbenzoyl)amino]anilino]-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide.

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

The canonical SMILES for ethyl 5-methyl-4-(2-methyl-5-nitroanilino)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate;5-methyl-4-[2-methyl-5-[(3-methylbenzoyl)amino]anilino]-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide is CCOC(=O)c1cn2ncnc(Nc3cc([N+](=O)[O-])ccc3C)c2c1C.Cc1cccc(C(=O)Nc2ccc(C)c(Nc3ncnn4cc(C(=O)N[C@@H](C)c5ccccc5)c(C)c34)c2)c1.

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

The InChIKey is IVNLWZPNYJSZAJ-FTBISJDPSA-N. The full InChI is InChI=1S/C31H30N6O2.C17H17N5O4/c1-19-9-8-12-24(15-19)30(38)35-25-14-13-20(2)27(16-25)36-29-28-21(3)26(17-37(28)33-18-32-29)31(39)34-22(4)23-10-6-5-7-11-23;1-4-26-17(23)13-8-21-15(11(13)3)16(18-9-19-21)20-14-7-12(22(24)25)6-5-10(14)2/h5-18,22H,1-4H3,(H,34,39)(H,35,38)(H,32,33,36);5-9H,4H2,1-3H3,(H,18,19,20)/t22-;/m0./s1.

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

ethyl 5-methyl-4-(2-methyl-5-nitroanilino)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate;5-methyl-4-[2-methyl-5-[(3-methylbenzoyl)amino]anilino]-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide has a molecular weight of 873.98 g/mol, XLogP of 9.32, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-methyl-4-(2-methyl-5-nitroanilino)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate;5-methyl-4-[2-methyl-5-[(3-methylbenzoyl)amino]anilino]-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide is sourced from PubChem (CID 158818142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).