[methyl-[5-[4-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino] acetate

C25H22N4O6 — CID 87246473

IUPAC[methyl-[5-[4-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino] acetate
SMILESCC(=O)ON(C)C(=O)c1c[nH]c(-c2cc(Oc3cccc(NC(=O)c4occc4C)c3)ccn2)c1
InChIInChI=1S/C25H22N4O6/c1-15-8-10-33-23(15)24(31)28-18-5-4-6-19(12-18)34-20-7-9-26-22(13-20)21-11-17(14-27-21)25(32)29(3)35-16(2)30/h4-14,27H,1-3H3,(H,28,31)
InChIKeyVPZGGTPMBBLDTJ-UHFFFAOYSA-N
MW474.47 g/mol
LogP4.57
Rot. Bonds6

About [methyl-[5-[4-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino] acetate

[methyl-[5-[4-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino] acetate (PubChem CID 87246473) has the molecular formula C25H22N4O6 and a molecular weight of 474.47 g/mol. Its IUPAC name is [methyl-[5-[4-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino] acetate.

Molecular Properties

Compound Name[methyl-[5-[4-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino] acetate
PubChem CID87246473
Molecular FormulaC25H22N4O6
Molecular Weight474.47 g/mol
Exact Mass474.15
IUPAC Name[methyl-[5-[4-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino] acetate
SMILESCC(=O)ON(C)C(=O)c1c[nH]c(-c2cc(Oc3cccc(NC(=O)c4occc4C)c3)ccn2)c1
InChIInChI=1S/C25H22N4O6/c1-15-8-10-33-23(15)24(31)28-18-5-4-6-19(12-18)34-20-7-9-26-22(13-20)21-11-17(14-27-21)25(32)29(3)35-16(2)30/h4-14,27H,1-3H3,(H,28,31)
InChIKeyVPZGGTPMBBLDTJ-UHFFFAOYSA-N
XLogP4.57
TPSA126.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.47
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[5-[4-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]acetate
CID 51001380
5-[4-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]-2-pyridinyl]-N-(methyl-methylidene-oxo-λ6-sulfanyl)-1H-pyrrole-3-carboxamide
CID 91808717
N-[3-[[2-[4-(3-hydroxypyrrolidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-methylfuran-2-carboxamide
CID 75599352
tert-butyl 4-[[5-[4-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]-2-pyridinyl]-1H-pyrrol-3-yl]methylamino]butanoate
CID 123379948
ethyl 5-[4-[3-[(3-methylthiophene-2-carbonyl)amino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate
CID 67042534
2-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]acetic acid
CID 61058593
N-hydroxy-5-[4-[4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide
CID 58167821
5-[4-[2-fluoro-5-[(3-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid
CID 71293547
N-(3,3-diethoxypropyl)-5-[4-[4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide
CID 71542643
4-methyl-N-[3-[[2-(1H-pyrrol-2-yl)-4-pyridinyl]oxy]phenyl]-2,3-dihydrofuran-5-carboxamide
CID 118069716
3-methyl-N-(3-methylphenyl)furan-2-carboxamide
CID 38770464
N-(3-iodophenyl)-3-methylfuran-2-carboxamide
CID 27445102

Frequently Asked Questions

What is the IUPAC name of [methyl-[5-[4-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino] acetate?
The IUPAC name of [methyl-[5-[4-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino] acetate (CID 87246473) is [methyl-[5-[4-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino] acetate.
What is the SMILES notation for [methyl-[5-[4-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino] acetate?
The canonical SMILES for [methyl-[5-[4-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino] acetate is CC(=O)ON(C)C(=O)c1c[nH]c(-c2cc(Oc3cccc(NC(=O)c4occc4C)c3)ccn2)c1.
What is the InChIKey of [methyl-[5-[4-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino] acetate?
The InChIKey is VPZGGTPMBBLDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O6/c1-15-8-10-33-23(15)24(31)28-18-5-4-6-19(12-18)34-20-7-9-26-22(13-20)21-11-17(14-27-21)25(32)29(3)35-16(2)30/h4-14,27H,1-3H3,(H,28,31).
What are the key properties of [methyl-[5-[4-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino] acetate?
[methyl-[5-[4-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino] acetate has a molecular weight of 474.47 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [methyl-[5-[4-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino] acetate is sourced from PubChem (CID 87246473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).