1-[(5Z,7E)-5,8-diamino-2-fluoro-8-[[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]amino]octa-5,7-dienyl]-N-methyltriazole-4-carboxamide

C20H24F4N8O2 — CID 144992710

IUPAC1-[(5Z,7E)-5,8-diamino-2-fluoro-8-[[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]amino]octa-5,7-dienyl]-N-methyltriazole-4-carboxamide
SMILESCNC(=O)c1cn(CC(F)CC/C(N)=C/C=C(\N)NC(=O)Cc2cc(C(F)(F)F)ccn2)nn1
InChIInChI=1S/C20H24F4N8O2/c1-27-19(34)16-11-32(31-30-16)10-13(21)2-3-14(25)4-5-17(26)29-18(33)9-15-8-12(6-7-28-15)20(22,23)24/h4-8,11,13H,2-3,9-10,25-26H2,1H3,(H,27,34)(H,29,33)/b14-4-,17-5+
InChIKeyAQJOAKBVXGCJKG-ZRSYDSCYSA-N
MW484.46 g/mol
LogP1.17
Rot. Bonds10

About 1-[(5Z,7E)-5,8-diamino-2-fluoro-8-[[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]amino]octa-5,7-dienyl]-N-methyltriazole-4-carboxamide

1-[(5Z,7E)-5,8-diamino-2-fluoro-8-[[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]amino]octa-5,7-dienyl]-N-methyltriazole-4-carboxamide (PubChem CID 144992710) has the molecular formula C20H24F4N8O2 and a molecular weight of 484.46 g/mol. Its IUPAC name is 1-[(5Z,7E)-5,8-diamino-2-fluoro-8-[[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]amino]octa-5,7-dienyl]-N-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[(5Z,7E)-5,8-diamino-2-fluoro-8-[[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]amino]octa-5,7-dienyl]-N-methyltriazole-4-carboxamide
PubChem CID144992710
Molecular FormulaC20H24F4N8O2
Molecular Weight484.46 g/mol
Exact Mass484.20
IUPAC Name1-[(5Z,7E)-5,8-diamino-2-fluoro-8-[[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]amino]octa-5,7-dienyl]-N-methyltriazole-4-carboxamide
SMILESCNC(=O)c1cn(CC(F)CC/C(N)=C/C=C(\N)NC(=O)Cc2cc(C(F)(F)F)ccn2)nn1
InChIInChI=1S/C20H24F4N8O2/c1-27-19(34)16-11-32(31-30-16)10-13(21)2-3-14(25)4-5-17(26)29-18(33)9-15-8-12(6-7-28-15)20(22,23)24/h4-8,11,13H,2-3,9-10,25-26H2,1H3,(H,27,34)(H,29,33)/b14-4-,17-5+
InChIKeyAQJOAKBVXGCJKG-ZRSYDSCYSA-N
XLogP1.17
TPSA153.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.46
LogP ≤ 51.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(5Z,7E)-5,8-diamino-2-fluoro-8-[[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]amino]octa-5,7-dienyl]-N-methyltriazole-4-carboxamide?
The IUPAC name of 1-[(5Z,7E)-5,8-diamino-2-fluoro-8-[[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]amino]octa-5,7-dienyl]-N-methyltriazole-4-carboxamide (CID 144992710) is 1-[(5Z,7E)-5,8-diamino-2-fluoro-8-[[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]amino]octa-5,7-dienyl]-N-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-[(5Z,7E)-5,8-diamino-2-fluoro-8-[[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]amino]octa-5,7-dienyl]-N-methyltriazole-4-carboxamide?
The canonical SMILES for 1-[(5Z,7E)-5,8-diamino-2-fluoro-8-[[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]amino]octa-5,7-dienyl]-N-methyltriazole-4-carboxamide is CNC(=O)c1cn(CC(F)CC/C(N)=C/C=C(\N)NC(=O)Cc2cc(C(F)(F)F)ccn2)nn1.
What is the InChIKey of 1-[(5Z,7E)-5,8-diamino-2-fluoro-8-[[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]amino]octa-5,7-dienyl]-N-methyltriazole-4-carboxamide?
The InChIKey is AQJOAKBVXGCJKG-ZRSYDSCYSA-N. The full InChI is InChI=1S/C20H24F4N8O2/c1-27-19(34)16-11-32(31-30-16)10-13(21)2-3-14(25)4-5-17(26)29-18(33)9-15-8-12(6-7-28-15)20(22,23)24/h4-8,11,13H,2-3,9-10,25-26H2,1H3,(H,27,34)(H,29,33)/b14-4-,17-5+.
What are the key properties of 1-[(5Z,7E)-5,8-diamino-2-fluoro-8-[[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]amino]octa-5,7-dienyl]-N-methyltriazole-4-carboxamide?
1-[(5Z,7E)-5,8-diamino-2-fluoro-8-[[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]amino]octa-5,7-dienyl]-N-methyltriazole-4-carboxamide has a molecular weight of 484.46 g/mol, XLogP of 1.17, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5Z,7E)-5,8-diamino-2-fluoro-8-[[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]amino]octa-5,7-dienyl]-N-methyltriazole-4-carboxamide is sourced from PubChem (CID 144992710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).