5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxylic acid;bis(methyl 1-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carbonyl]pyrrolidine-2-carboxylate);methyl cyclopentanecarboxylate

C94H87N17O10 — CID 157181071

About 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxylic acid;bis(methyl 1-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carbonyl]pyrrolidine-2-carboxylate);methyl cyclopentanecarboxylate

5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxylic acid;bis(methyl 1-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carbonyl]pyrrolidine-2-carboxylate);methyl cyclopentanecarboxylate (PubChem CID 157181071) has the molecular formula C94H87N17O10 and a molecular weight of 1614.84 g/mol. Its IUPAC name is 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxylic acid;bis(methyl 1-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carbonyl]pyrrolidine-2-carboxylate);methyl cyclopentanecarboxylate.

Molecular Properties

• Compound Name: 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxylic acid;bis(methyl 1-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carbonyl]pyrrolidine-2-carboxylate);methyl cyclopentanecarboxylate
• PubChem CID: 157181071
• Molecular Formula: C94H87N17O10
• Molecular Weight: 1614.84 g/mol
• Exact Mass: 1613.68
• IUPAC Name: 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxylic acid;bis(methyl 1-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carbonyl]pyrrolidine-2-carboxylate);methyl cyclopentanecarboxylate
• SMILES: COC(=O)C1CCCC1.COC(=O)C1CCCN1C(=O)c1cncc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1.COC(=O)C1CCCN1C(=O)c1cncc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1.O=C(O)c1cncc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1
• InChI: InChI=1S/2C31H28N6O3.C25H19N5O2.C7H12O2/c2*1-40-31(39)26-13-8-15-36(26)30(38)24-17-23(19-32-20-24)28-34-29(33-18-21-9-4-2-5-10-21)27-25(14-16-37(27)35-28)22-11-6-3-7-12-22;31-25(32)20-13-19(15-26-16-20)23-28-24(27-14-17-7-3-1-4-8-17)22-21(11-12-30(22)29-23)18-9-5-2-6-10-18;1-9-7(8)6-4-2-3-5-6/h2*2-7,9-12,14,16-17,19-20,26H,8,13,15,18H2,1H3,(H,33,34,35);1-13,15-16H,14H2,(H,31,32)(H,27,28,29);6H,2-5H2,1H3
• InChIKey: AOOODMBWZJBMNK-UHFFFAOYSA-N
• XLogP: 15.81
• TPSA: 322.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 21
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1614.84
LogP ≤ 5	15.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxylic acid;bis(methyl 1-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carbonyl]pyrrolidine-2-carboxylate);methyl cyclopentanecarboxylate?

The IUPAC name of 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxylic acid;bis(methyl 1-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carbonyl]pyrrolidine-2-carboxylate);methyl cyclopentanecarboxylate (CID 157181071) is 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxylic acid;bis(methyl 1-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carbonyl]pyrrolidine-2-carboxylate);methyl cyclopentanecarboxylate.

What is the SMILES notation for 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxylic acid;bis(methyl 1-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carbonyl]pyrrolidine-2-carboxylate);methyl cyclopentanecarboxylate?

The canonical SMILES for 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxylic acid;bis(methyl 1-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carbonyl]pyrrolidine-2-carboxylate);methyl cyclopentanecarboxylate is COC(=O)C1CCCC1.COC(=O)C1CCCN1C(=O)c1cncc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1.COC(=O)C1CCCN1C(=O)c1cncc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1.O=C(O)c1cncc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1.

What is the InChIKey of 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxylic acid;bis(methyl 1-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carbonyl]pyrrolidine-2-carboxylate);methyl cyclopentanecarboxylate?

The InChIKey is AOOODMBWZJBMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C31H28N6O3.C25H19N5O2.C7H12O2/c2*1-40-31(39)26-13-8-15-36(26)30(38)24-17-23(19-32-20-24)28-34-29(33-18-21-9-4-2-5-10-21)27-25(14-16-37(27)35-28)22-11-6-3-7-12-22;31-25(32)20-13-19(15-26-16-20)23-28-24(27-14-17-7-3-1-4-8-17)22-21(11-12-30(22)29-23)18-9-5-2-6-10-18;1-9-7(8)6-4-2-3-5-6/h2*2-7,9-12,14,16-17,19-20,26H,8,13,15,18H2,1H3,(H,33,34,35);1-13,15-16H,14H2,(H,31,32)(H,27,28,29);6H,2-5H2,1H3.

What are the key properties of 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxylic acid;bis(methyl 1-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carbonyl]pyrrolidine-2-carboxylate);methyl cyclopentanecarboxylate?

5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxylic acid;bis(methyl 1-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carbonyl]pyrrolidine-2-carboxylate);methyl cyclopentanecarboxylate has a molecular weight of 1614.84 g/mol, XLogP of 15.81, 21 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxylic acid;bis(methyl 1-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carbonyl]pyrrolidine-2-carboxylate);methyl cyclopentanecarboxylate is sourced from PubChem (CID 157181071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).