N-[(2,4-difluorophenyl)methyl]-4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

C24H22F2N6O3 — CID 10140649

About N-[(2,4-difluorophenyl)methyl]-4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

N-[(2,4-difluorophenyl)methyl]-4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide (PubChem CID 10140649) has the molecular formula C24H22F2N6O3 and a molecular weight of 480.48 g/mol. Its IUPAC name is N-[(2,4-difluorophenyl)methyl]-4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide.

Molecular Properties

• Compound Name: N-[(2,4-difluorophenyl)methyl]-4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
• PubChem CID: 10140649
• Molecular Formula: C24H22F2N6O3
• Molecular Weight: 480.48 g/mol
• Exact Mass: 480.17
• IUPAC Name: N-[(2,4-difluorophenyl)methyl]-4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
• SMILES: CONC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)NCc4ccc(F)cc4F)c(C)c23)c1
• InChI: InChI=1S/C24H22F2N6O3/c1-13-4-5-15(23(33)31-35-3)8-20(13)30-22-21-14(2)18(11-32(21)29-12-28-22)24(34)27-10-16-6-7-17(25)9-19(16)26/h4-9,11-12H,10H2,1-3H3,(H,27,34)(H,31,33)(H,28,29,30)
• InChIKey: KOOUUHYGEQKCAG-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 109.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.48
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-difluorophenyl)methyl]-4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?

The IUPAC name of N-[(2,4-difluorophenyl)methyl]-4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide (CID 10140649) is N-[(2,4-difluorophenyl)methyl]-4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide.

What is the SMILES notation for N-[(2,4-difluorophenyl)methyl]-4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?

The canonical SMILES for N-[(2,4-difluorophenyl)methyl]-4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide is CONC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)NCc4ccc(F)cc4F)c(C)c23)c1.

What is the InChIKey of N-[(2,4-difluorophenyl)methyl]-4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?

The InChIKey is KOOUUHYGEQKCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N6O3/c1-13-4-5-15(23(33)31-35-3)8-20(13)30-22-21-14(2)18(11-32(21)29-12-28-22)24(34)27-10-16-6-7-17(25)9-19(16)26/h4-9,11-12H,10H2,1-3H3,(H,27,34)(H,31,33)(H,28,29,30).

What are the key properties of N-[(2,4-difluorophenyl)methyl]-4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?

N-[(2,4-difluorophenyl)methyl]-4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide has a molecular weight of 480.48 g/mol, XLogP of 3.59, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2,4-difluorophenyl)methyl]-4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide is sourced from PubChem (CID 10140649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).