N-ethyl-5-methyl-4-[2-methyl-5-[(3-pyrazol-1-ylphenyl)carbamoyl]anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

C27H26N8O2 — CID 58780485

About N-ethyl-5-methyl-4-[2-methyl-5-[(3-pyrazol-1-ylphenyl)carbamoyl]anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

N-ethyl-5-methyl-4-[2-methyl-5-[(3-pyrazol-1-ylphenyl)carbamoyl]anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide (PubChem CID 58780485) has the molecular formula C27H26N8O2 and a molecular weight of 494.56 g/mol. Its IUPAC name is N-ethyl-5-methyl-4-[2-methyl-5-[(3-pyrazol-1-ylphenyl)carbamoyl]anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide.

Molecular Properties

• Compound Name: N-ethyl-5-methyl-4-[2-methyl-5-[(3-pyrazol-1-ylphenyl)carbamoyl]anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
• PubChem CID: 58780485
• Molecular Formula: C27H26N8O2
• Molecular Weight: 494.56 g/mol
• Exact Mass: 494.22
• IUPAC Name: N-ethyl-5-methyl-4-[2-methyl-5-[(3-pyrazol-1-ylphenyl)carbamoyl]anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
• SMILES: CCNC(=O)c1cn2ncnc(Nc3cc(C(=O)Nc4cccc(-n5cccn5)c4)ccc3C)c2c1C
• InChI: InChI=1S/C27H26N8O2/c1-4-28-27(37)22-15-35-24(18(22)3)25(29-16-31-35)33-23-13-19(10-9-17(23)2)26(36)32-20-7-5-8-21(14-20)34-12-6-11-30-34/h5-16H,4H2,1-3H3,(H,28,37)(H,32,36)(H,29,31,33)
• InChIKey: RBKLQPLHQAPICQ-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 118.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.56
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-methyl-4-[2-methyl-5-[(3-pyrazol-1-ylphenyl)carbamoyl]anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?

The IUPAC name of N-ethyl-5-methyl-4-[2-methyl-5-[(3-pyrazol-1-ylphenyl)carbamoyl]anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide (CID 58780485) is N-ethyl-5-methyl-4-[2-methyl-5-[(3-pyrazol-1-ylphenyl)carbamoyl]anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide.

What is the SMILES notation for N-ethyl-5-methyl-4-[2-methyl-5-[(3-pyrazol-1-ylphenyl)carbamoyl]anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?

The canonical SMILES for N-ethyl-5-methyl-4-[2-methyl-5-[(3-pyrazol-1-ylphenyl)carbamoyl]anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide is CCNC(=O)c1cn2ncnc(Nc3cc(C(=O)Nc4cccc(-n5cccn5)c4)ccc3C)c2c1C.

What is the InChIKey of N-ethyl-5-methyl-4-[2-methyl-5-[(3-pyrazol-1-ylphenyl)carbamoyl]anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?

The InChIKey is RBKLQPLHQAPICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N8O2/c1-4-28-27(37)22-15-35-24(18(22)3)25(29-16-31-35)33-23-13-19(10-9-17(23)2)26(36)32-20-7-5-8-21(14-20)34-12-6-11-30-34/h5-16H,4H2,1-3H3,(H,28,37)(H,32,36)(H,29,31,33).

What are the key properties of N-ethyl-5-methyl-4-[2-methyl-5-[(3-pyrazol-1-ylphenyl)carbamoyl]anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?

N-ethyl-5-methyl-4-[2-methyl-5-[(3-pyrazol-1-ylphenyl)carbamoyl]anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide has a molecular weight of 494.56 g/mol, XLogP of 4.28, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-5-methyl-4-[2-methyl-5-[(3-pyrazol-1-ylphenyl)carbamoyl]anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide is sourced from PubChem (CID 58780485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).