2-acetamido-4-[4-[[2-iodo-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrole-3-carboxamide

C21H17F3IN5O3 — CID 70974086

IUPAC2-acetamido-4-[4-[[2-iodo-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrole-3-carboxamide
SMILESCC(=O)Nc1[nH]cc(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3I)cc2)c1C(N)=O
InChIInChI=1S/C21H17F3IN5O3/c1-10(31)28-19-17(18(26)32)14(9-27-19)11-2-5-13(6-3-11)29-20(33)30-16-8-12(21(22,23)24)4-7-15(16)25/h2-9,27H,1H3,(H2,26,32)(H,28,31)(H2,29,30,33)
InChIKeyMJXMEMVDVGTSIH-UHFFFAOYSA-N
MW571.30 g/mol
LogP5.01
Rot. Bonds5

About 2-acetamido-4-[4-[[2-iodo-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrole-3-carboxamide

2-acetamido-4-[4-[[2-iodo-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrole-3-carboxamide (PubChem CID 70974086) has the molecular formula C21H17F3IN5O3 and a molecular weight of 571.30 g/mol. Its IUPAC name is 2-acetamido-4-[4-[[2-iodo-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name2-acetamido-4-[4-[[2-iodo-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrole-3-carboxamide
PubChem CID70974086
Molecular FormulaC21H17F3IN5O3
Molecular Weight571.30 g/mol
Exact Mass571.03
IUPAC Name2-acetamido-4-[4-[[2-iodo-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrole-3-carboxamide
SMILESCC(=O)Nc1[nH]cc(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3I)cc2)c1C(N)=O
InChIInChI=1S/C21H17F3IN5O3/c1-10(31)28-19-17(18(26)32)14(9-27-19)11-2-5-13(6-3-11)29-20(33)30-16-8-12(21(22,23)24)4-7-15(16)25/h2-9,27H,1H3,(H2,26,32)(H,28,31)(H2,29,30,33)
InChIKeyMJXMEMVDVGTSIH-UHFFFAOYSA-N
XLogP5.01
TPSA129.11 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.30
LogP ≤ 55.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]urea
CID 141154356
N-[2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]carbamoylamino]-4-(trifluoromethyl)phenyl]acetamide
CID 24896714
N-[4-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrol-2-yl]-2,2-dimethylpropanamide
CID 141148204
4-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 108896282
1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 11690518
tert-butyl N-[2-iodo-5-(trifluoromethyl)phenyl]carbamate
CID 121016303
1-(4-carbamothioylphenyl)-3-[2-chloro-4-(trifluoromethyl)phenyl]urea
CID 66553555
4-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-imidazole-5-carboxamide
CID 161327614
3-(3,3-dihydroxypropylcarbamoylamino)-5-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-thiazole-4-carboxamide
CID 155238660
1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 166169667
3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 57445292
1-[4-(4-amino-7-methylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 163619460

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-4-[4-[[2-iodo-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrole-3-carboxamide?
The IUPAC name of 2-acetamido-4-[4-[[2-iodo-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrole-3-carboxamide (CID 70974086) is 2-acetamido-4-[4-[[2-iodo-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 2-acetamido-4-[4-[[2-iodo-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrole-3-carboxamide?
The canonical SMILES for 2-acetamido-4-[4-[[2-iodo-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrole-3-carboxamide is CC(=O)Nc1[nH]cc(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3I)cc2)c1C(N)=O.
What is the InChIKey of 2-acetamido-4-[4-[[2-iodo-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrole-3-carboxamide?
The InChIKey is MJXMEMVDVGTSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3IN5O3/c1-10(31)28-19-17(18(26)32)14(9-27-19)11-2-5-13(6-3-11)29-20(33)30-16-8-12(21(22,23)24)4-7-15(16)25/h2-9,27H,1H3,(H2,26,32)(H,28,31)(H2,29,30,33).
What are the key properties of 2-acetamido-4-[4-[[2-iodo-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrole-3-carboxamide?
2-acetamido-4-[4-[[2-iodo-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrole-3-carboxamide has a molecular weight of 571.30 g/mol, XLogP of 5.01, 5 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-4-[4-[[2-iodo-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 70974086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).