N-(2-amino-4-fluorophenyl)-4-[[4-[(3-methyl-2-pyridinyl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylmethyl]benzamide

C26H22FN7OS — CID 153070601

About N-(2-amino-4-fluorophenyl)-4-[[4-[(3-methyl-2-pyridinyl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylmethyl]benzamide

N-(2-amino-4-fluorophenyl)-4-[[4-[(3-methyl-2-pyridinyl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylmethyl]benzamide (PubChem CID 153070601) has the molecular formula C26H22FN7OS and a molecular weight of 499.58 g/mol. Its IUPAC name is N-(2-amino-4-fluorophenyl)-4-[[4-[(3-methyl-2-pyridinyl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylmethyl]benzamide.

Molecular Properties

• Compound Name: N-(2-amino-4-fluorophenyl)-4-[[4-[(3-methyl-2-pyridinyl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylmethyl]benzamide
• PubChem CID: 153070601
• Molecular Formula: C26H22FN7OS
• Molecular Weight: 499.58 g/mol
• Exact Mass: 499.16
• IUPAC Name: N-(2-amino-4-fluorophenyl)-4-[[4-[(3-methyl-2-pyridinyl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylmethyl]benzamide
• SMILES: Cc1cccnc1Nc1nc(SCc2ccc(C(=O)Nc3ccc(F)cc3N)cc2)nn2cccc12
• InChI: InChI=1S/C26H22FN7OS/c1-16-4-2-12-29-23(16)31-24-22-5-3-13-34(22)33-26(32-24)36-15-17-6-8-18(9-7-17)25(35)30-21-11-10-19(27)14-20(21)28/h2-14H,15,28H2,1H3,(H,30,35)(H,29,31,32,33)
• InChIKey: VLGVQAUPRYTLHM-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 110.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.58
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-4-fluorophenyl)-4-[[4-[(3-methyl-2-pyridinyl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylmethyl]benzamide?

The IUPAC name of N-(2-amino-4-fluorophenyl)-4-[[4-[(3-methyl-2-pyridinyl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylmethyl]benzamide (CID 153070601) is N-(2-amino-4-fluorophenyl)-4-[[4-[(3-methyl-2-pyridinyl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylmethyl]benzamide.

What is the SMILES notation for N-(2-amino-4-fluorophenyl)-4-[[4-[(3-methyl-2-pyridinyl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylmethyl]benzamide?

The canonical SMILES for N-(2-amino-4-fluorophenyl)-4-[[4-[(3-methyl-2-pyridinyl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylmethyl]benzamide is Cc1cccnc1Nc1nc(SCc2ccc(C(=O)Nc3ccc(F)cc3N)cc2)nn2cccc12.

What is the InChIKey of N-(2-amino-4-fluorophenyl)-4-[[4-[(3-methyl-2-pyridinyl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylmethyl]benzamide?

The InChIKey is VLGVQAUPRYTLHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN7OS/c1-16-4-2-12-29-23(16)31-24-22-5-3-13-34(22)33-26(32-24)36-15-17-6-8-18(9-7-17)25(35)30-21-11-10-19(27)14-20(21)28/h2-14H,15,28H2,1H3,(H,30,35)(H,29,31,32,33).

What are the key properties of N-(2-amino-4-fluorophenyl)-4-[[4-[(3-methyl-2-pyridinyl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylmethyl]benzamide?

N-(2-amino-4-fluorophenyl)-4-[[4-[(3-methyl-2-pyridinyl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylmethyl]benzamide has a molecular weight of 499.58 g/mol, XLogP of 5.44, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-amino-4-fluorophenyl)-4-[[4-[(3-methyl-2-pyridinyl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylmethyl]benzamide is sourced from PubChem (CID 153070601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).