1-[4-[amino-[(Z)-2-amino-3-oxo-3-[[4-(trifluoromethyl)-2-pyridinyl]methylamino]prop-1-enyl]amino]-3-fluorobutyl]-N-[(3-hydroxyphenyl)methyl]triazole-4-carboxamide

C24H27F4N9O3 — CID 144992847

About 1-[4-[amino-[(Z)-2-amino-3-oxo-3-[[4-(trifluoromethyl)-2-pyridinyl]methylamino]prop-1-enyl]amino]-3-fluorobutyl]-N-[(3-hydroxyphenyl)methyl]triazole-4-carboxamide

1-[4-[amino-[(Z)-2-amino-3-oxo-3-[[4-(trifluoromethyl)-2-pyridinyl]methylamino]prop-1-enyl]amino]-3-fluorobutyl]-N-[(3-hydroxyphenyl)methyl]triazole-4-carboxamide (PubChem CID 144992847) has the molecular formula C24H27F4N9O3 and a molecular weight of 565.53 g/mol. Its IUPAC name is 1-[4-[amino-[(Z)-2-amino-3-oxo-3-[[4-(trifluoromethyl)-2-pyridinyl]methylamino]prop-1-enyl]amino]-3-fluorobutyl]-N-[(3-hydroxyphenyl)methyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[4-[amino-[(Z)-2-amino-3-oxo-3-[[4-(trifluoromethyl)-2-pyridinyl]methylamino]prop-1-enyl]amino]-3-fluorobutyl]-N-[(3-hydroxyphenyl)methyl]triazole-4-carboxamide
• PubChem CID: 144992847
• Molecular Formula: C24H27F4N9O3
• Molecular Weight: 565.53 g/mol
• Exact Mass: 565.22
• IUPAC Name: 1-[4-[amino-[(Z)-2-amino-3-oxo-3-[[4-(trifluoromethyl)-2-pyridinyl]methylamino]prop-1-enyl]amino]-3-fluorobutyl]-N-[(3-hydroxyphenyl)methyl]triazole-4-carboxamide
• SMILES: N/C(=C\N(N)CC(F)CCn1cc(C(=O)NCc2cccc(O)c2)nn1)C(=O)NCc1cc(C(F)(F)F)ccn1
• InChI: InChI=1S/C24H27F4N9O3/c25-17(5-7-37-14-21(34-35-37)23(40)32-10-15-2-1-3-19(38)8-15)12-36(30)13-20(29)22(39)33-11-18-9-16(4-6-31-18)24(26,27)28/h1-4,6,8-9,13-14,17,38H,5,7,10-12,29-30H2,(H,32,40)(H,33,39)/b20-13-
• InChIKey: WHMIWRNIARGKHX-MOSHPQCFSA-N
• XLogP: 1.35
• TPSA: 177.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.53
LogP ≤ 5	1.35
H-Bond Donors ≤ 5	5
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-oxo-3-[[4-(trifluoromethyl)-2-pyridinyl]methylamino]prop-1-enyl]amino]-3-fluorobutyl]-N-[(3-hydroxyphenyl)methyl]triazole-4-carboxamide?

The IUPAC name of 1-[4-[amino-[(Z)-2-amino-3-oxo-3-[[4-(trifluoromethyl)-2-pyridinyl]methylamino]prop-1-enyl]amino]-3-fluorobutyl]-N-[(3-hydroxyphenyl)methyl]triazole-4-carboxamide (CID 144992847) is 1-[4-[amino-[(Z)-2-amino-3-oxo-3-[[4-(trifluoromethyl)-2-pyridinyl]methylamino]prop-1-enyl]amino]-3-fluorobutyl]-N-[(3-hydroxyphenyl)methyl]triazole-4-carboxamide.

What is the SMILES notation for 1-[4-[amino-[(Z)-2-amino-3-oxo-3-[[4-(trifluoromethyl)-2-pyridinyl]methylamino]prop-1-enyl]amino]-3-fluorobutyl]-N-[(3-hydroxyphenyl)methyl]triazole-4-carboxamide?

The canonical SMILES for 1-[4-[amino-[(Z)-2-amino-3-oxo-3-[[4-(trifluoromethyl)-2-pyridinyl]methylamino]prop-1-enyl]amino]-3-fluorobutyl]-N-[(3-hydroxyphenyl)methyl]triazole-4-carboxamide is N/C(=C\N(N)CC(F)CCn1cc(C(=O)NCc2cccc(O)c2)nn1)C(=O)NCc1cc(C(F)(F)F)ccn1.

What is the InChIKey of 1-[4-[amino-[(Z)-2-amino-3-oxo-3-[[4-(trifluoromethyl)-2-pyridinyl]methylamino]prop-1-enyl]amino]-3-fluorobutyl]-N-[(3-hydroxyphenyl)methyl]triazole-4-carboxamide?

The InChIKey is WHMIWRNIARGKHX-MOSHPQCFSA-N. The full InChI is InChI=1S/C24H27F4N9O3/c25-17(5-7-37-14-21(34-35-37)23(40)32-10-15-2-1-3-19(38)8-15)12-36(30)13-20(29)22(39)33-11-18-9-16(4-6-31-18)24(26,27)28/h1-4,6,8-9,13-14,17,38H,5,7,10-12,29-30H2,(H,32,40)(H,33,39)/b20-13-.

What are the key properties of 1-[4-[amino-[(Z)-2-amino-3-oxo-3-[[4-(trifluoromethyl)-2-pyridinyl]methylamino]prop-1-enyl]amino]-3-fluorobutyl]-N-[(3-hydroxyphenyl)methyl]triazole-4-carboxamide?

1-[4-[amino-[(Z)-2-amino-3-oxo-3-[[4-(trifluoromethyl)-2-pyridinyl]methylamino]prop-1-enyl]amino]-3-fluorobutyl]-N-[(3-hydroxyphenyl)methyl]triazole-4-carboxamide has a molecular weight of 565.53 g/mol, XLogP of 1.35, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[amino-[(Z)-2-amino-3-oxo-3-[[4-(trifluoromethyl)-2-pyridinyl]methylamino]prop-1-enyl]amino]-3-fluorobutyl]-N-[(3-hydroxyphenyl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 144992847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).