methyl 3-[[5-[3-[(2E,4Z)-5-(methylamino)penta-2,4-dien-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]benzoate

C24H22F3N5O3 — CID 143484136

IUPACmethyl 3-[[5-[3-[(2E,4Z)-5-(methylamino)penta-2,4-dien-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]benzoate
SMILESCN/C=C\C=C(/C)c1cc(C(F)(F)F)n(-c2ccc(NC(=O)c3cccc(C(=O)OC)c3)nc2)n1
InChIInChI=1S/C24H22F3N5O3/c1-15(6-5-11-28-2)19-13-20(24(25,26)27)32(31-19)18-9-10-21(29-14-18)30-22(33)16-7-4-8-17(12-16)23(34)35-3/h4-14,28H,1-3H3,(H,29,30,33)/b11-5-,15-6+
InChIKeyYBXYWDUYSWIMBP-PGXQJWPDSA-N
MW485.47 g/mol
LogP4.46
Rot. Bonds7

About methyl 3-[[5-[3-[(2E,4Z)-5-(methylamino)penta-2,4-dien-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]benzoate

methyl 3-[[5-[3-[(2E,4Z)-5-(methylamino)penta-2,4-dien-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]benzoate (PubChem CID 143484136) has the molecular formula C24H22F3N5O3 and a molecular weight of 485.47 g/mol. Its IUPAC name is methyl 3-[[5-[3-[(2E,4Z)-5-(methylamino)penta-2,4-dien-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[5-[3-[(2E,4Z)-5-(methylamino)penta-2,4-dien-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]benzoate
PubChem CID143484136
Molecular FormulaC24H22F3N5O3
Molecular Weight485.47 g/mol
Exact Mass485.17
IUPAC Namemethyl 3-[[5-[3-[(2E,4Z)-5-(methylamino)penta-2,4-dien-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]benzoate
SMILESCN/C=C\C=C(/C)c1cc(C(F)(F)F)n(-c2ccc(NC(=O)c3cccc(C(=O)OC)c3)nc2)n1
InChIInChI=1S/C24H22F3N5O3/c1-15(6-5-11-28-2)19-13-20(24(25,26)27)32(31-19)18-9-10-21(29-14-18)30-22(33)16-7-4-8-17(12-16)23(34)35-3/h4-14,28H,1-3H3,(H,29,30,33)/b11-5-,15-6+
InChIKeyYBXYWDUYSWIMBP-PGXQJWPDSA-N
XLogP4.46
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.47
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]amino]pyridine-3-carboxylate
CID 118180165
N-[(3,5-difluorophenyl)methyl]-3-[1-[[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]oxy]ethyl]benzamide
CID 141482475
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[1-[[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]oxy]ethyl]benzamide
CID 145950676
US11352340, Example 31
CID 129315428
methyl 4-[6-(2-methyl-1H-imidazol-1-yl)pyridazine-3-amido]benzoate
CID 71791762
2-[1-[(4-Amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]ethyl 3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoate
CID 171349864
US20240018122, Example C3
CID 171034416
methyl 6-(3-phenyl-5-trifluoromethyl-1H-pyrazol-1-yl) nicotinate
CID 139220118
Methyl 4-[cyclohexyl-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]amino]methyl]benzoate
CID 162397057
Ethyl 1-[3-(benzoylcarbamothioylamino)-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxylate
CID 2740999
ethyl 1-{5-[(2,6-difluorobenzoyl)amino]-2-pyridinyl}-3,5-dimethyl-1H-pyrazole-4-carboxylate
CID 1491289
N-[2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]pyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 3835196

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-[3-[(2E,4Z)-5-(methylamino)penta-2,4-dien-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]benzoate?
The IUPAC name of methyl 3-[[5-[3-[(2E,4Z)-5-(methylamino)penta-2,4-dien-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]benzoate (CID 143484136) is methyl 3-[[5-[3-[(2E,4Z)-5-(methylamino)penta-2,4-dien-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]benzoate.
What is the SMILES notation for methyl 3-[[5-[3-[(2E,4Z)-5-(methylamino)penta-2,4-dien-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]benzoate?
The canonical SMILES for methyl 3-[[5-[3-[(2E,4Z)-5-(methylamino)penta-2,4-dien-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]benzoate is CN/C=C\C=C(/C)c1cc(C(F)(F)F)n(-c2ccc(NC(=O)c3cccc(C(=O)OC)c3)nc2)n1.
What is the InChIKey of methyl 3-[[5-[3-[(2E,4Z)-5-(methylamino)penta-2,4-dien-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]benzoate?
The InChIKey is YBXYWDUYSWIMBP-PGXQJWPDSA-N. The full InChI is InChI=1S/C24H22F3N5O3/c1-15(6-5-11-28-2)19-13-20(24(25,26)27)32(31-19)18-9-10-21(29-14-18)30-22(33)16-7-4-8-17(12-16)23(34)35-3/h4-14,28H,1-3H3,(H,29,30,33)/b11-5-,15-6+.
What are the key properties of methyl 3-[[5-[3-[(2E,4Z)-5-(methylamino)penta-2,4-dien-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]benzoate?
methyl 3-[[5-[3-[(2E,4Z)-5-(methylamino)penta-2,4-dien-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]benzoate has a molecular weight of 485.47 g/mol, XLogP of 4.46, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-[3-[(2E,4Z)-5-(methylamino)penta-2,4-dien-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]benzoate is sourced from PubChem (CID 143484136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).