4-[(1E)-1-aminobuta-1,3-dienyl]-2-but-1-ynyl-N-[3-fluoro-4-(methoxymethyl)phenyl]-5-methyl-1-(1-methylcyclopropyl)pyrrole-3-carboxamide;1-propoxypropane

C32H44FN3O3 — CID 145357336

IUPAC4-[(1E)-1-aminobuta-1,3-dienyl]-2-but-1-ynyl-N-[3-fluoro-4-(methoxymethyl)phenyl]-5-methyl-1-(1-methylcyclopropyl)pyrrole-3-carboxamide;1-propoxypropane
SMILESC=C/C=C(/N)c1c(C(=O)Nc2ccc(COC)c(F)c2)c(C#CCC)n(C2(C)CC2)c1C.CCCOCCC
InChIInChI=1S/C26H30FN3O2.C6H14O/c1-6-8-10-22-24(25(31)29-19-12-11-18(16-32-5)20(27)15-19)23(21(28)9-7-2)17(3)30(22)26(4)13-14-26;1-3-5-7-6-4-2/h7,9,11-12,15H,2,6,13-14,16,28H2,1,3-5H3,(H,29,31);3-6H2,1-2H3/b21-9+;
InChIKeyORTKYQPQOQPANE-CSFJJMQLSA-N
MW537.72 g/mol
LogP6.91
Rot. Bonds11

About 4-[(1E)-1-aminobuta-1,3-dienyl]-2-but-1-ynyl-N-[3-fluoro-4-(methoxymethyl)phenyl]-5-methyl-1-(1-methylcyclopropyl)pyrrole-3-carboxamide;1-propoxypropane

4-[(1E)-1-aminobuta-1,3-dienyl]-2-but-1-ynyl-N-[3-fluoro-4-(methoxymethyl)phenyl]-5-methyl-1-(1-methylcyclopropyl)pyrrole-3-carboxamide;1-propoxypropane (PubChem CID 145357336) has the molecular formula C32H44FN3O3 and a molecular weight of 537.72 g/mol. Its IUPAC name is 4-[(1E)-1-aminobuta-1,3-dienyl]-2-but-1-ynyl-N-[3-fluoro-4-(methoxymethyl)phenyl]-5-methyl-1-(1-methylcyclopropyl)pyrrole-3-carboxamide;1-propoxypropane.

Molecular Properties

Compound Name4-[(1E)-1-aminobuta-1,3-dienyl]-2-but-1-ynyl-N-[3-fluoro-4-(methoxymethyl)phenyl]-5-methyl-1-(1-methylcyclopropyl)pyrrole-3-carboxamide;1-propoxypropane
PubChem CID145357336
Molecular FormulaC32H44FN3O3
Molecular Weight537.72 g/mol
Exact Mass537.34
IUPAC Name4-[(1E)-1-aminobuta-1,3-dienyl]-2-but-1-ynyl-N-[3-fluoro-4-(methoxymethyl)phenyl]-5-methyl-1-(1-methylcyclopropyl)pyrrole-3-carboxamide;1-propoxypropane
SMILESC=C/C=C(/N)c1c(C(=O)Nc2ccc(COC)c(F)c2)c(C#CCC)n(C2(C)CC2)c1C.CCCOCCC
InChIInChI=1S/C26H30FN3O2.C6H14O/c1-6-8-10-22-24(25(31)29-19-12-11-18(16-32-5)20(27)15-19)23(21(28)9-7-2)17(3)30(22)26(4)13-14-26;1-3-5-7-6-4-2/h7,9,11-12,15H,2,6,13-14,16,28H2,1,3-5H3,(H,29,31);3-6H2,1-2H3/b21-9+;
InChIKeyORTKYQPQOQPANE-CSFJJMQLSA-N
XLogP6.91
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.72
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 5-{2-[(3-fluoro-4-methylphenyl)carbamoyl]ethyl}-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16030095
Ethyl 4-[(3-fluoro-4-methylphenyl)carbamoyl]-1,3,5-trimethyl-1H-pyrrole-2-carboxylate
CID 5060990
Pentyl 4-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]benzoate
CID 59807627
4-({2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]-1H-pyrrole-3-carbonyl}-amino)-benzoic acid ethyl ester
CID 59807826
1-[4-[[2,5-Dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]phenyl]ethyl acetate
CID 174518770
Propan-2-yl 4-[[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]benzoate
CID 18289145
1-(2-fluorophenyl)-N-[2-(methoxymethyl)phenyl]-2,5-dimethylpyrrole-3-carboxamide
CID 55714775
1-(4-fluorophenyl)-N-[2-(methoxymethyl)phenyl]-2,5-dimethylpyrrole-3-carboxamide
CID 55715024
4-[(1E)-1-aminobuta-1,3-dienyl]-2-but-1-ynyl-N-[3-fluoro-4-(methoxymethyl)phenyl]-5-methyl-1-(1-methylcyclopropyl)pyrrole-3-carboxamide
CID 145357337
4-amino-6-[(E)-4-(ethylideneamino)-3-methylbut-3-en-1-ynyl]-N-[4-(methoxymethyl)phenyl]-3-methyl-7-(1-methylcyclopropyl)-4H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 130384318
4-(1-aminoethenyl)-2-(3,3-dimethylbut-1-ynyl)-N-[4-(methoxymethyl)phenyl]-5-methyl-1-(1-methylcyclopropyl)pyrrole-3-carboxamide;prop-1-ene;1-propoxypropane
CID 145357325
4-(1-aminoethenyl)-2-[3-[2-methoxyethyl(methyl)amino]prop-1-ynyl]-N-[4-(methoxymethyl)phenyl]-5-methyl-1-(1-methylcyclopropyl)pyrrole-3-carboxamide;prop-1-ene
CID 145357349

Frequently Asked Questions

What is the IUPAC name of 4-[(1E)-1-aminobuta-1,3-dienyl]-2-but-1-ynyl-N-[3-fluoro-4-(methoxymethyl)phenyl]-5-methyl-1-(1-methylcyclopropyl)pyrrole-3-carboxamide;1-propoxypropane?
The IUPAC name of 4-[(1E)-1-aminobuta-1,3-dienyl]-2-but-1-ynyl-N-[3-fluoro-4-(methoxymethyl)phenyl]-5-methyl-1-(1-methylcyclopropyl)pyrrole-3-carboxamide;1-propoxypropane (CID 145357336) is 4-[(1E)-1-aminobuta-1,3-dienyl]-2-but-1-ynyl-N-[3-fluoro-4-(methoxymethyl)phenyl]-5-methyl-1-(1-methylcyclopropyl)pyrrole-3-carboxamide;1-propoxypropane.
What is the SMILES notation for 4-[(1E)-1-aminobuta-1,3-dienyl]-2-but-1-ynyl-N-[3-fluoro-4-(methoxymethyl)phenyl]-5-methyl-1-(1-methylcyclopropyl)pyrrole-3-carboxamide;1-propoxypropane?
The canonical SMILES for 4-[(1E)-1-aminobuta-1,3-dienyl]-2-but-1-ynyl-N-[3-fluoro-4-(methoxymethyl)phenyl]-5-methyl-1-(1-methylcyclopropyl)pyrrole-3-carboxamide;1-propoxypropane is C=C/C=C(/N)c1c(C(=O)Nc2ccc(COC)c(F)c2)c(C#CCC)n(C2(C)CC2)c1C.CCCOCCC.
What is the InChIKey of 4-[(1E)-1-aminobuta-1,3-dienyl]-2-but-1-ynyl-N-[3-fluoro-4-(methoxymethyl)phenyl]-5-methyl-1-(1-methylcyclopropyl)pyrrole-3-carboxamide;1-propoxypropane?
The InChIKey is ORTKYQPQOQPANE-CSFJJMQLSA-N. The full InChI is InChI=1S/C26H30FN3O2.C6H14O/c1-6-8-10-22-24(25(31)29-19-12-11-18(16-32-5)20(27)15-19)23(21(28)9-7-2)17(3)30(22)26(4)13-14-26;1-3-5-7-6-4-2/h7,9,11-12,15H,2,6,13-14,16,28H2,1,3-5H3,(H,29,31);3-6H2,1-2H3/b21-9+;.
What are the key properties of 4-[(1E)-1-aminobuta-1,3-dienyl]-2-but-1-ynyl-N-[3-fluoro-4-(methoxymethyl)phenyl]-5-methyl-1-(1-methylcyclopropyl)pyrrole-3-carboxamide;1-propoxypropane?
4-[(1E)-1-aminobuta-1,3-dienyl]-2-but-1-ynyl-N-[3-fluoro-4-(methoxymethyl)phenyl]-5-methyl-1-(1-methylcyclopropyl)pyrrole-3-carboxamide;1-propoxypropane has a molecular weight of 537.72 g/mol, XLogP of 6.91, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E)-1-aminobuta-1,3-dienyl]-2-but-1-ynyl-N-[3-fluoro-4-(methoxymethyl)phenyl]-5-methyl-1-(1-methylcyclopropyl)pyrrole-3-carboxamide;1-propoxypropane is sourced from PubChem (CID 145357336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).