ethyl 2-[5-[[2-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-3-methylpyrazol-1-yl]acetate

C27H30FN7O5 — CID 146237062

About ethyl 2-[5-[[2-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-3-methylpyrazol-1-yl]acetate

ethyl 2-[5-[[2-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-3-methylpyrazol-1-yl]acetate (PubChem CID 146237062) has the molecular formula C27H30FN7O5 and a molecular weight of 551.58 g/mol. Its IUPAC name is ethyl 2-[5-[[2-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-3-methylpyrazol-1-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[5-[[2-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-3-methylpyrazol-1-yl]acetate
• PubChem CID: 146237062
• Molecular Formula: C27H30FN7O5
• Molecular Weight: 551.58 g/mol
• Exact Mass: 551.23
• IUPAC Name: ethyl 2-[5-[[2-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-3-methylpyrazol-1-yl]acetate
• SMILES: CCOC(=O)Cn1nc(C)cc1NC(=O)c1nc(-c2cccc(CNC(=O)OC(C)(C)C)c2F)nn2cccc12
• InChI: InChI=1S/C27H30FN7O5/c1-6-39-21(36)15-35-20(13-16(2)32-35)30-25(37)23-19-11-8-12-34(19)33-24(31-23)18-10-7-9-17(22(18)28)14-29-26(38)40-27(3,4)5/h7-13H,6,14-15H2,1-5H3,(H,29,38)(H,30,37)
• InChIKey: IAPSYRKEZOZLOP-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 141.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.58
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[[2-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-3-methylpyrazol-1-yl]acetate?

The IUPAC name of ethyl 2-[5-[[2-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-3-methylpyrazol-1-yl]acetate (CID 146237062) is ethyl 2-[5-[[2-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-3-methylpyrazol-1-yl]acetate.

What is the SMILES notation for ethyl 2-[5-[[2-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-3-methylpyrazol-1-yl]acetate?

The canonical SMILES for ethyl 2-[5-[[2-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-3-methylpyrazol-1-yl]acetate is CCOC(=O)Cn1nc(C)cc1NC(=O)c1nc(-c2cccc(CNC(=O)OC(C)(C)C)c2F)nn2cccc12.

What is the InChIKey of ethyl 2-[5-[[2-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-3-methylpyrazol-1-yl]acetate?

The InChIKey is IAPSYRKEZOZLOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN7O5/c1-6-39-21(36)15-35-20(13-16(2)32-35)30-25(37)23-19-11-8-12-34(19)33-24(31-23)18-10-7-9-17(22(18)28)14-29-26(38)40-27(3,4)5/h7-13H,6,14-15H2,1-5H3,(H,29,38)(H,30,37).

What are the key properties of ethyl 2-[5-[[2-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-3-methylpyrazol-1-yl]acetate?

ethyl 2-[5-[[2-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-3-methylpyrazol-1-yl]acetate has a molecular weight of 551.58 g/mol, XLogP of 3.88, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[5-[[2-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-3-methylpyrazol-1-yl]acetate is sourced from PubChem (CID 146237062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).