1-[[5-(4-but-3-enoxyimidazo[2,1-f][1,2,4]triazin-2-yl)-6-methoxy-3-pyridinyl]methyl]-3-[(4S)-7,7-difluorooct-1-en-4-yl]-1-ethylurea

C27H35F2N7O3 — CID 163278741

About 1-[[5-(4-but-3-enoxyimidazo[2,1-f][1,2,4]triazin-2-yl)-6-methoxy-3-pyridinyl]methyl]-3-[(4S)-7,7-difluorooct-1-en-4-yl]-1-ethylurea

1-[[5-(4-but-3-enoxyimidazo[2,1-f][1,2,4]triazin-2-yl)-6-methoxy-3-pyridinyl]methyl]-3-[(4S)-7,7-difluorooct-1-en-4-yl]-1-ethylurea (PubChem CID 163278741) has the molecular formula C27H35F2N7O3 and a molecular weight of 543.62 g/mol. Its IUPAC name is 1-[[5-(4-but-3-enoxyimidazo[2,1-f][1,2,4]triazin-2-yl)-6-methoxy-3-pyridinyl]methyl]-3-[(4S)-7,7-difluorooct-1-en-4-yl]-1-ethylurea.

Molecular Properties

• Compound Name: 1-[[5-(4-but-3-enoxyimidazo[2,1-f][1,2,4]triazin-2-yl)-6-methoxy-3-pyridinyl]methyl]-3-[(4S)-7,7-difluorooct-1-en-4-yl]-1-ethylurea
• PubChem CID: 163278741
• Molecular Formula: C27H35F2N7O3
• Molecular Weight: 543.62 g/mol
• Exact Mass: 543.28
• IUPAC Name: 1-[[5-(4-but-3-enoxyimidazo[2,1-f][1,2,4]triazin-2-yl)-6-methoxy-3-pyridinyl]methyl]-3-[(4S)-7,7-difluorooct-1-en-4-yl]-1-ethylurea
• SMILES: C=CCCOc1nc(-c2cc(CN(CC)C(=O)N[C@H](CC=C)CCC(C)(F)F)cnc2OC)nn2ccnc12
• InChI: InChI=1S/C27H35F2N7O3/c1-6-9-15-39-25-23-30-13-14-36(23)34-22(33-25)21-16-19(17-31-24(21)38-5)18-35(8-3)26(37)32-20(10-7-2)11-12-27(4,28)29/h6-7,13-14,16-17,20H,1-2,8-12,15,18H2,3-5H3,(H,32,37)/t20-/m1/s1
• InChIKey: OYVOEEHTUXKKCP-HXUWFJFHSA-N
• XLogP: 5.06
• TPSA: 106.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.62
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-but-3-enoxyimidazo[2,1-f][1,2,4]triazin-2-yl)-6-methoxy-3-pyridinyl]methyl]-3-[(4S)-7,7-difluorooct-1-en-4-yl]-1-ethylurea?

The IUPAC name of 1-[[5-(4-but-3-enoxyimidazo[2,1-f][1,2,4]triazin-2-yl)-6-methoxy-3-pyridinyl]methyl]-3-[(4S)-7,7-difluorooct-1-en-4-yl]-1-ethylurea (CID 163278741) is 1-[[5-(4-but-3-enoxyimidazo[2,1-f][1,2,4]triazin-2-yl)-6-methoxy-3-pyridinyl]methyl]-3-[(4S)-7,7-difluorooct-1-en-4-yl]-1-ethylurea.

What is the SMILES notation for 1-[[5-(4-but-3-enoxyimidazo[2,1-f][1,2,4]triazin-2-yl)-6-methoxy-3-pyridinyl]methyl]-3-[(4S)-7,7-difluorooct-1-en-4-yl]-1-ethylurea?

The canonical SMILES for 1-[[5-(4-but-3-enoxyimidazo[2,1-f][1,2,4]triazin-2-yl)-6-methoxy-3-pyridinyl]methyl]-3-[(4S)-7,7-difluorooct-1-en-4-yl]-1-ethylurea is C=CCCOc1nc(-c2cc(CN(CC)C(=O)N[C@H](CC=C)CCC(C)(F)F)cnc2OC)nn2ccnc12.

What is the InChIKey of 1-[[5-(4-but-3-enoxyimidazo[2,1-f][1,2,4]triazin-2-yl)-6-methoxy-3-pyridinyl]methyl]-3-[(4S)-7,7-difluorooct-1-en-4-yl]-1-ethylurea?

The InChIKey is OYVOEEHTUXKKCP-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H35F2N7O3/c1-6-9-15-39-25-23-30-13-14-36(23)34-22(33-25)21-16-19(17-31-24(21)38-5)18-35(8-3)26(37)32-20(10-7-2)11-12-27(4,28)29/h6-7,13-14,16-17,20H,1-2,8-12,15,18H2,3-5H3,(H,32,37)/t20-/m1/s1.

What are the key properties of 1-[[5-(4-but-3-enoxyimidazo[2,1-f][1,2,4]triazin-2-yl)-6-methoxy-3-pyridinyl]methyl]-3-[(4S)-7,7-difluorooct-1-en-4-yl]-1-ethylurea?

1-[[5-(4-but-3-enoxyimidazo[2,1-f][1,2,4]triazin-2-yl)-6-methoxy-3-pyridinyl]methyl]-3-[(4S)-7,7-difluorooct-1-en-4-yl]-1-ethylurea has a molecular weight of 543.62 g/mol, XLogP of 5.06, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-(4-but-3-enoxyimidazo[2,1-f][1,2,4]triazin-2-yl)-6-methoxy-3-pyridinyl]methyl]-3-[(4S)-7,7-difluorooct-1-en-4-yl]-1-ethylurea is sourced from PubChem (CID 163278741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).