1-ethyl-3-[5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]urea

C26H34F3N9O4S — CID 146606137

About 1-ethyl-3-[5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]urea

1-ethyl-3-[5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]urea (PubChem CID 146606137) has the molecular formula C26H34F3N9O4S and a molecular weight of 625.68 g/mol. Its IUPAC name is 1-ethyl-3-[5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]urea.

Molecular Properties

• Compound Name: 1-ethyl-3-[5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]urea
• PubChem CID: 146606137
• Molecular Formula: C26H34F3N9O4S
• Molecular Weight: 625.68 g/mol
• Exact Mass: 625.24
• IUPAC Name: 1-ethyl-3-[5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]urea
• SMILES: CCNC(=O)Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)c3cc(CN4CCN(S(C)(=O)=O)CC4)c(C)n3n2)cn1
• InChI: InChI=1S/C26H34F3N9O4S/c1-4-30-25(39)32-22-14-20(26(27,28)29)19(15-31-22)23-33-24(36-9-11-42-12-10-36)21-13-18(17(2)38(21)34-23)16-35-5-7-37(8-6-35)43(3,40)41/h13-15H,4-12,16H2,1-3H3,(H2,30,31,32,39)
• InChIKey: KMRHHCWKILOOLY-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 137.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.68
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]urea?

The IUPAC name of 1-ethyl-3-[5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]urea (CID 146606137) is 1-ethyl-3-[5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]urea.

What is the SMILES notation for 1-ethyl-3-[5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]urea?

The canonical SMILES for 1-ethyl-3-[5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]urea is CCNC(=O)Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)c3cc(CN4CCN(S(C)(=O)=O)CC4)c(C)n3n2)cn1.

What is the InChIKey of 1-ethyl-3-[5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]urea?

The InChIKey is KMRHHCWKILOOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F3N9O4S/c1-4-30-25(39)32-22-14-20(26(27,28)29)19(15-31-22)23-33-24(36-9-11-42-12-10-36)21-13-18(17(2)38(21)34-23)16-35-5-7-37(8-6-35)43(3,40)41/h13-15H,4-12,16H2,1-3H3,(H2,30,31,32,39).

What are the key properties of 1-ethyl-3-[5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]urea?

1-ethyl-3-[5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]urea has a molecular weight of 625.68 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[5-[7-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]urea is sourced from PubChem (CID 146606137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).