3-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]propyl dihydrogen phosphate

C19H22F2N3O7P — CID 146512569

IUPAC3-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]propyl dihydrogen phosphate
SMILESCc1c(C(=O)C(=O)NCCCOP(=O)(O)O)c(C)n(C)c1C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C19H22F2N3O7P/c1-10-15(17(25)19(27)22-7-4-8-31-32(28,29)30)11(2)24(3)16(10)18(26)23-12-5-6-13(20)14(21)9-12/h5-6,9H,4,7-8H2,1-3H3,(H,22,27)(H,23,26)(H2,28,29,30)
InChIKeyMYRFYPOVYMILHO-UHFFFAOYSA-N
MW473.37 g/mol
LogP1.97
Rot. Bonds9

About 3-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]propyl dihydrogen phosphate

3-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]propyl dihydrogen phosphate (PubChem CID 146512569) has the molecular formula C19H22F2N3O7P and a molecular weight of 473.37 g/mol. Its IUPAC name is 3-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]propyl dihydrogen phosphate.

Molecular Properties

Compound Name3-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]propyl dihydrogen phosphate
PubChem CID146512569
Molecular FormulaC19H22F2N3O7P
Molecular Weight473.37 g/mol
Exact Mass473.12
IUPAC Name3-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]propyl dihydrogen phosphate
SMILESCc1c(C(=O)C(=O)NCCCOP(=O)(O)O)c(C)n(C)c1C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C19H22F2N3O7P/c1-10-15(17(25)19(27)22-7-4-8-31-32(28,29)30)11(2)24(3)16(10)18(26)23-12-5-6-13(20)14(21)9-12/h5-6,9H,4,7-8H2,1-3H3,(H,22,27)(H,23,26)(H2,28,29,30)
InChIKeyMYRFYPOVYMILHO-UHFFFAOYSA-N
XLogP1.97
TPSA146.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.37
LogP ≤ 51.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

4-[2-[[(2Z)-2-amino-2-hydrazinylideneethyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide
CID 130421477
N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-(2-oxopropanoyl)pyrrole-2-carboxamide
CID 130421423
5-[2-(3,4-difluoroanilino)-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,2,4-trimethylpyrrole-3-carboxamide
CID 146450352
N-(3,4-difluorophenyl)-4-[2-[[1-[2-[2-[3-[2-[2-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]-2,2-bis[2-[2-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]ethoxy]ethoxymethyl]propoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide
CID 167358918
4-[2-[[1-[2-(2-azidoethoxy)ethyl]triazol-4-yl]methylamino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide
CID 146463807
5-[2-(3,4-difluoroanilino)-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide
CID 153293070
[2-[[2-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]-2-methylpropyl] 2,2-dimethylpropanoate
CID 155177309
N-(4-fluoro-3-methylphenyl)-4-[2-[[(2R)-1-hydroxy-2-methylbut-3-yn-2-yl]amino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide
CID 163953287
[2-[[2-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]-2-methylbut-3-ynyl] phosphate
CID 155705760
4-[4-[[dihydroxy(methylidene)-λ5-phosphanyl]oxymethyl]-4-methyl-2-oxohex-5-ynoyl]-N-(4-fluoro-3-methylphenyl)-1,3,5-trimethylpyrrole-2-carboxamide
CID 163759682
N-(6-fluoro-3-pyridinyl)-1,3,5-trimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide
CID 130408508
N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[2-(4-methylpiperidin-1-yl)ethylamino]-2-oxoacetyl]pyrrole-3-carboxamide
CID 158428911

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]propyl dihydrogen phosphate?
The IUPAC name of 3-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]propyl dihydrogen phosphate (CID 146512569) is 3-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]propyl dihydrogen phosphate.
What is the SMILES notation for 3-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]propyl dihydrogen phosphate?
The canonical SMILES for 3-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]propyl dihydrogen phosphate is Cc1c(C(=O)C(=O)NCCCOP(=O)(O)O)c(C)n(C)c1C(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of 3-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]propyl dihydrogen phosphate?
The InChIKey is MYRFYPOVYMILHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N3O7P/c1-10-15(17(25)19(27)22-7-4-8-31-32(28,29)30)11(2)24(3)16(10)18(26)23-12-5-6-13(20)14(21)9-12/h5-6,9H,4,7-8H2,1-3H3,(H,22,27)(H,23,26)(H2,28,29,30).
What are the key properties of 3-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]propyl dihydrogen phosphate?
3-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]propyl dihydrogen phosphate has a molecular weight of 473.37 g/mol, XLogP of 1.97, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]propyl dihydrogen phosphate is sourced from PubChem (CID 146512569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).