1-[4-[amino-[(Z)-2-amino-3-[[3-(fluoromethoxy)phenyl]methylamino]-3-oxoprop-1-enyl]amino]butyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]triazole-4-carboxamide

C25H29F4N9O3 — CID 146527252

About 1-[4-[amino-[(Z)-2-amino-3-[[3-(fluoromethoxy)phenyl]methylamino]-3-oxoprop-1-enyl]amino]butyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]triazole-4-carboxamide

1-[4-[amino-[(Z)-2-amino-3-[[3-(fluoromethoxy)phenyl]methylamino]-3-oxoprop-1-enyl]amino]butyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]triazole-4-carboxamide (PubChem CID 146527252) has the molecular formula C25H29F4N9O3 and a molecular weight of 579.56 g/mol. Its IUPAC name is 1-[4-[amino-[(Z)-2-amino-3-[[3-(fluoromethoxy)phenyl]methylamino]-3-oxoprop-1-enyl]amino]butyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[4-[amino-[(Z)-2-amino-3-[[3-(fluoromethoxy)phenyl]methylamino]-3-oxoprop-1-enyl]amino]butyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]triazole-4-carboxamide
• PubChem CID: 146527252
• Molecular Formula: C25H29F4N9O3
• Molecular Weight: 579.56 g/mol
• Exact Mass: 579.23
• IUPAC Name: 1-[4-[amino-[(Z)-2-amino-3-[[3-(fluoromethoxy)phenyl]methylamino]-3-oxoprop-1-enyl]amino]butyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]triazole-4-carboxamide
• SMILES: N/C(=C\N(N)CCCCn1cc(C(=O)NCc2cncc(C(F)(F)F)c2)nn1)C(=O)NCc1cccc(OCF)c1
• InChI: InChI=1S/C25H29F4N9O3/c26-16-41-20-5-3-4-17(9-20)11-33-23(39)21(30)14-37(31)6-1-2-7-38-15-22(35-36-38)24(40)34-12-18-8-19(13-32-10-18)25(27,28)29/h3-5,8-10,13-15H,1-2,6-7,11-12,16,30-31H2,(H,33,39)(H,34,40)/b21-14-
• InChIKey: VXAHOIXQMKYMJX-STZFKDTASA-N
• XLogP: 2.00
• TPSA: 166.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.56
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[[3-(fluoromethoxy)phenyl]methylamino]-3-oxoprop-1-enyl]amino]butyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]triazole-4-carboxamide?

The IUPAC name of 1-[4-[amino-[(Z)-2-amino-3-[[3-(fluoromethoxy)phenyl]methylamino]-3-oxoprop-1-enyl]amino]butyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]triazole-4-carboxamide (CID 146527252) is 1-[4-[amino-[(Z)-2-amino-3-[[3-(fluoromethoxy)phenyl]methylamino]-3-oxoprop-1-enyl]amino]butyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]triazole-4-carboxamide.

What is the SMILES notation for 1-[4-[amino-[(Z)-2-amino-3-[[3-(fluoromethoxy)phenyl]methylamino]-3-oxoprop-1-enyl]amino]butyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]triazole-4-carboxamide?

The canonical SMILES for 1-[4-[amino-[(Z)-2-amino-3-[[3-(fluoromethoxy)phenyl]methylamino]-3-oxoprop-1-enyl]amino]butyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]triazole-4-carboxamide is N/C(=C\N(N)CCCCn1cc(C(=O)NCc2cncc(C(F)(F)F)c2)nn1)C(=O)NCc1cccc(OCF)c1.

What is the InChIKey of 1-[4-[amino-[(Z)-2-amino-3-[[3-(fluoromethoxy)phenyl]methylamino]-3-oxoprop-1-enyl]amino]butyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]triazole-4-carboxamide?

The InChIKey is VXAHOIXQMKYMJX-STZFKDTASA-N. The full InChI is InChI=1S/C25H29F4N9O3/c26-16-41-20-5-3-4-17(9-20)11-33-23(39)21(30)14-37(31)6-1-2-7-38-15-22(35-36-38)24(40)34-12-18-8-19(13-32-10-18)25(27,28)29/h3-5,8-10,13-15H,1-2,6-7,11-12,16,30-31H2,(H,33,39)(H,34,40)/b21-14-.

What are the key properties of 1-[4-[amino-[(Z)-2-amino-3-[[3-(fluoromethoxy)phenyl]methylamino]-3-oxoprop-1-enyl]amino]butyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]triazole-4-carboxamide?

1-[4-[amino-[(Z)-2-amino-3-[[3-(fluoromethoxy)phenyl]methylamino]-3-oxoprop-1-enyl]amino]butyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]triazole-4-carboxamide has a molecular weight of 579.56 g/mol, XLogP of 2.00, 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-[[3-(fluoromethoxy)phenyl]methylamino]-3-oxoprop-1-enyl]amino]butyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 146527252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).