1-[4-[amino-[(Z)-2-amino-3-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methylamino]-3-oxoprop-1-enyl]amino]-3-fluorobutyl]-N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide

C26H28F7N9O3 — CID 162616679

About 1-[4-[amino-[(Z)-2-amino-3-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methylamino]-3-oxoprop-1-enyl]amino]-3-fluorobutyl]-N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide

1-[4-[amino-[(Z)-2-amino-3-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methylamino]-3-oxoprop-1-enyl]amino]-3-fluorobutyl]-N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide (PubChem CID 162616679) has the molecular formula C26H28F7N9O3 and a molecular weight of 647.56 g/mol. Its IUPAC name is 1-[4-[amino-[(Z)-2-amino-3-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methylamino]-3-oxoprop-1-enyl]amino]-3-fluorobutyl]-N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[4-[amino-[(Z)-2-amino-3-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methylamino]-3-oxoprop-1-enyl]amino]-3-fluorobutyl]-N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide
• PubChem CID: 162616679
• Molecular Formula: C26H28F7N9O3
• Molecular Weight: 647.56 g/mol
• Exact Mass: 647.22
• IUPAC Name: 1-[4-[amino-[(Z)-2-amino-3-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methylamino]-3-oxoprop-1-enyl]amino]-3-fluorobutyl]-N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide
• SMILES: CC(F)(F)Oc1ccc(F)c(CNC(=O)/C(N)=C/N(N)CC(F)CCn2cc(C(=O)NCc3cccc(C(F)(F)F)n3)nn2)c1
• InChI: InChI=1S/C26H28F7N9O3/c1-25(29,30)45-18-5-6-19(28)15(9-18)10-36-23(43)20(34)13-41(35)12-16(27)7-8-42-14-21(39-40-42)24(44)37-11-17-3-2-4-22(38-17)26(31,32)33/h2-6,9,13-14,16H,7-8,10-12,34-35H2,1H3,(H,36,43)(H,37,44)/b20-13-
• InChIKey: JCUQVYGOMIFONS-MOSHPQCFSA-N
• XLogP: 2.77
• TPSA: 166.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.56
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[amino-[(Z)-2-amino-3-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methylamino]-3-oxoprop-1-enyl]amino]-3-fluorobutyl]-N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide?

The IUPAC name of 1-[4-[amino-[(Z)-2-amino-3-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methylamino]-3-oxoprop-1-enyl]amino]-3-fluorobutyl]-N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide (CID 162616679) is 1-[4-[amino-[(Z)-2-amino-3-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methylamino]-3-oxoprop-1-enyl]amino]-3-fluorobutyl]-N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide.

What is the SMILES notation for 1-[4-[amino-[(Z)-2-amino-3-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methylamino]-3-oxoprop-1-enyl]amino]-3-fluorobutyl]-N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide?

The canonical SMILES for 1-[4-[amino-[(Z)-2-amino-3-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methylamino]-3-oxoprop-1-enyl]amino]-3-fluorobutyl]-N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide is CC(F)(F)Oc1ccc(F)c(CNC(=O)/C(N)=C/N(N)CC(F)CCn2cc(C(=O)NCc3cccc(C(F)(F)F)n3)nn2)c1.

What is the InChIKey of 1-[4-[amino-[(Z)-2-amino-3-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methylamino]-3-oxoprop-1-enyl]amino]-3-fluorobutyl]-N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide?

The InChIKey is JCUQVYGOMIFONS-MOSHPQCFSA-N. The full InChI is InChI=1S/C26H28F7N9O3/c1-25(29,30)45-18-5-6-19(28)15(9-18)10-36-23(43)20(34)13-41(35)12-16(27)7-8-42-14-21(39-40-42)24(44)37-11-17-3-2-4-22(38-17)26(31,32)33/h2-6,9,13-14,16H,7-8,10-12,34-35H2,1H3,(H,36,43)(H,37,44)/b20-13-.

What are the key properties of 1-[4-[amino-[(Z)-2-amino-3-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methylamino]-3-oxoprop-1-enyl]amino]-3-fluorobutyl]-N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide?

1-[4-[amino-[(Z)-2-amino-3-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methylamino]-3-oxoprop-1-enyl]amino]-3-fluorobutyl]-N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide has a molecular weight of 647.56 g/mol, XLogP of 2.77, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[amino-[(Z)-2-amino-3-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methylamino]-3-oxoprop-1-enyl]amino]-3-fluorobutyl]-N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 162616679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).