2-[acetyl(methyl)amino]-N-[2-[(2E,4E)-2,4-dimethyl-5-(methylideneamino)-5-(2,2,2-trifluoroethoxy)penta-2,4-dienyl]pyrazolo[4,3-c]pyridin-4-yl]acetamide

C21H25F3N6O3 — CID 134420510

IUPAC2-[acetyl(methyl)amino]-N-[2-[(2E,4E)-2,4-dimethyl-5-(methylideneamino)-5-(2,2,2-trifluoroethoxy)penta-2,4-dienyl]pyrazolo[4,3-c]pyridin-4-yl]acetamide
SMILESC=N/C(OCC(F)(F)F)=C(C)\C=C(/C)Cn1cc2c(NC(=O)CN(C)C(C)=O)nccc2n1
InChIInChI=1S/C21H25F3N6O3/c1-13(8-14(2)20(25-4)33-12-21(22,23)24)9-30-10-16-17(28-30)6-7-26-19(16)27-18(32)11-29(5)15(3)31/h6-8,10H,4,9,11-12H2,1-3,5H3,(H,26,27,32)/b13-8+,20-14+
InChIKeyHTBGZHASAQLQHK-PMMWVYMGSA-N
MW466.46 g/mol
LogP3.31
Rot. Bonds9

About 2-[acetyl(methyl)amino]-N-[2-[(2E,4E)-2,4-dimethyl-5-(methylideneamino)-5-(2,2,2-trifluoroethoxy)penta-2,4-dienyl]pyrazolo[4,3-c]pyridin-4-yl]acetamide

2-[acetyl(methyl)amino]-N-[2-[(2E,4E)-2,4-dimethyl-5-(methylideneamino)-5-(2,2,2-trifluoroethoxy)penta-2,4-dienyl]pyrazolo[4,3-c]pyridin-4-yl]acetamide (PubChem CID 134420510) has the molecular formula C21H25F3N6O3 and a molecular weight of 466.46 g/mol. Its IUPAC name is 2-[acetyl(methyl)amino]-N-[2-[(2E,4E)-2,4-dimethyl-5-(methylideneamino)-5-(2,2,2-trifluoroethoxy)penta-2,4-dienyl]pyrazolo[4,3-c]pyridin-4-yl]acetamide.

Molecular Properties

Compound Name2-[acetyl(methyl)amino]-N-[2-[(2E,4E)-2,4-dimethyl-5-(methylideneamino)-5-(2,2,2-trifluoroethoxy)penta-2,4-dienyl]pyrazolo[4,3-c]pyridin-4-yl]acetamide
PubChem CID134420510
Molecular FormulaC21H25F3N6O3
Molecular Weight466.46 g/mol
Exact Mass466.19
IUPAC Name2-[acetyl(methyl)amino]-N-[2-[(2E,4E)-2,4-dimethyl-5-(methylideneamino)-5-(2,2,2-trifluoroethoxy)penta-2,4-dienyl]pyrazolo[4,3-c]pyridin-4-yl]acetamide
SMILESC=N/C(OCC(F)(F)F)=C(C)\C=C(/C)Cn1cc2c(NC(=O)CN(C)C(C)=O)nccc2n1
InChIInChI=1S/C21H25F3N6O3/c1-13(8-14(2)20(25-4)33-12-21(22,23)24)9-30-10-16-17(28-30)6-7-26-19(16)27-18(32)11-29(5)15(3)31/h6-8,10H,4,9,11-12H2,1-3,5H3,(H,26,27,32)/b13-8+,20-14+
InChIKeyHTBGZHASAQLQHK-PMMWVYMGSA-N
XLogP3.31
TPSA101.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.46
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[acetyl(methyl)amino]-N-[2-[(2E,4E)-2,4-dimethyl-5-(methylideneamino)-5-(2,2,2-trifluoroethoxy)penta-2,4-dienyl]pyrazolo[4,3-c]pyridin-4-yl]acetamide?
The IUPAC name of 2-[acetyl(methyl)amino]-N-[2-[(2E,4E)-2,4-dimethyl-5-(methylideneamino)-5-(2,2,2-trifluoroethoxy)penta-2,4-dienyl]pyrazolo[4,3-c]pyridin-4-yl]acetamide (CID 134420510) is 2-[acetyl(methyl)amino]-N-[2-[(2E,4E)-2,4-dimethyl-5-(methylideneamino)-5-(2,2,2-trifluoroethoxy)penta-2,4-dienyl]pyrazolo[4,3-c]pyridin-4-yl]acetamide.
What is the SMILES notation for 2-[acetyl(methyl)amino]-N-[2-[(2E,4E)-2,4-dimethyl-5-(methylideneamino)-5-(2,2,2-trifluoroethoxy)penta-2,4-dienyl]pyrazolo[4,3-c]pyridin-4-yl]acetamide?
The canonical SMILES for 2-[acetyl(methyl)amino]-N-[2-[(2E,4E)-2,4-dimethyl-5-(methylideneamino)-5-(2,2,2-trifluoroethoxy)penta-2,4-dienyl]pyrazolo[4,3-c]pyridin-4-yl]acetamide is C=N/C(OCC(F)(F)F)=C(C)\C=C(/C)Cn1cc2c(NC(=O)CN(C)C(C)=O)nccc2n1.
What is the InChIKey of 2-[acetyl(methyl)amino]-N-[2-[(2E,4E)-2,4-dimethyl-5-(methylideneamino)-5-(2,2,2-trifluoroethoxy)penta-2,4-dienyl]pyrazolo[4,3-c]pyridin-4-yl]acetamide?
The InChIKey is HTBGZHASAQLQHK-PMMWVYMGSA-N. The full InChI is InChI=1S/C21H25F3N6O3/c1-13(8-14(2)20(25-4)33-12-21(22,23)24)9-30-10-16-17(28-30)6-7-26-19(16)27-18(32)11-29(5)15(3)31/h6-8,10H,4,9,11-12H2,1-3,5H3,(H,26,27,32)/b13-8+,20-14+.
What are the key properties of 2-[acetyl(methyl)amino]-N-[2-[(2E,4E)-2,4-dimethyl-5-(methylideneamino)-5-(2,2,2-trifluoroethoxy)penta-2,4-dienyl]pyrazolo[4,3-c]pyridin-4-yl]acetamide?
2-[acetyl(methyl)amino]-N-[2-[(2E,4E)-2,4-dimethyl-5-(methylideneamino)-5-(2,2,2-trifluoroethoxy)penta-2,4-dienyl]pyrazolo[4,3-c]pyridin-4-yl]acetamide has a molecular weight of 466.46 g/mol, XLogP of 3.31, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl(methyl)amino]-N-[2-[(2E,4E)-2,4-dimethyl-5-(methylideneamino)-5-(2,2,2-trifluoroethoxy)penta-2,4-dienyl]pyrazolo[4,3-c]pyridin-4-yl]acetamide is sourced from PubChem (CID 134420510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).