N-[4-[[[(Z)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]amino]methyl]phenyl]furan-2-carboxamide

C26H28N4O4 — CID 55505391

IUPACN-[4-[[[(Z)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]amino]methyl]phenyl]furan-2-carboxamide
SMILESCOCC(C)n1c(C)cc(/C=C(/C#N)C(=O)NCc2ccc(NC(=O)c3ccco3)cc2)c1C
InChIInChI=1S/C26H28N4O4/c1-17-12-21(19(3)30(17)18(2)16-33-4)13-22(14-27)25(31)28-15-20-7-9-23(10-8-20)29-26(32)24-6-5-11-34-24/h5-13,18H,15-16H2,1-4H3,(H,28,31)(H,29,32)/b22-13-
InChIKeyRIBMENPTFSYYFX-XKZIYDEJSA-N
MW460.53 g/mol
LogP4.38
Rot. Bonds9

About N-[4-[[[(Z)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]amino]methyl]phenyl]furan-2-carboxamide

N-[4-[[[(Z)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]amino]methyl]phenyl]furan-2-carboxamide (PubChem CID 55505391) has the molecular formula C26H28N4O4 and a molecular weight of 460.53 g/mol. Its IUPAC name is N-[4-[[[(Z)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]amino]methyl]phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[[(Z)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]amino]methyl]phenyl]furan-2-carboxamide
PubChem CID55505391
Molecular FormulaC26H28N4O4
Molecular Weight460.53 g/mol
Exact Mass460.21
IUPAC NameN-[4-[[[(Z)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]amino]methyl]phenyl]furan-2-carboxamide
SMILESCOCC(C)n1c(C)cc(/C=C(/C#N)C(=O)NCc2ccc(NC(=O)c3ccco3)cc2)c1C
InChIInChI=1S/C26H28N4O4/c1-17-12-21(19(3)30(17)18(2)16-33-4)13-22(14-27)25(31)28-15-20-7-9-23(10-8-20)29-26(32)24-6-5-11-34-24/h5-13,18H,15-16H2,1-4H3,(H,28,31)(H,29,32)/b22-13-
InChIKeyRIBMENPTFSYYFX-XKZIYDEJSA-N
XLogP4.38
TPSA109.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[4-[[[(Z)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]amino]methyl]phenyl]furan-2-carboxamide with MolForge

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Related Compounds

(Z)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 55455452
(Z)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-N-[4-(2-methylpropanoylamino)phenyl]prop-2-enamide
CID 55456612
(Z)-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 60602137
(Z)-2-cyano-N-(3,5-dimethylphenyl)-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 55456183
2-cyano-N-[2-(2,6-dimethylphenoxy)ethyl]-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 76862104
(Z)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-N-(1-methylpyrazol-3-yl)prop-2-enamide
CID 51111278
(Z)-2-cyano-N-(4-fluoro-2-methylphenyl)-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 55455957
benzyl (E)-2-cyano-3-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7652159
(E)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]prop-2-enamide
CID 134028158
(Z)-N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 55505381
N'-[(Z)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 55547973
2-cyano-N-(furan-2-ylmethyl)-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enamide
CID 3138086

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[(Z)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]amino]methyl]phenyl]furan-2-carboxamide?
The IUPAC name of N-[4-[[[(Z)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]amino]methyl]phenyl]furan-2-carboxamide (CID 55505391) is N-[4-[[[(Z)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]amino]methyl]phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[4-[[[(Z)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]amino]methyl]phenyl]furan-2-carboxamide?
The canonical SMILES for N-[4-[[[(Z)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]amino]methyl]phenyl]furan-2-carboxamide is COCC(C)n1c(C)cc(/C=C(/C#N)C(=O)NCc2ccc(NC(=O)c3ccco3)cc2)c1C.
What is the InChIKey of N-[4-[[[(Z)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]amino]methyl]phenyl]furan-2-carboxamide?
The InChIKey is RIBMENPTFSYYFX-XKZIYDEJSA-N. The full InChI is InChI=1S/C26H28N4O4/c1-17-12-21(19(3)30(17)18(2)16-33-4)13-22(14-27)25(31)28-15-20-7-9-23(10-8-20)29-26(32)24-6-5-11-34-24/h5-13,18H,15-16H2,1-4H3,(H,28,31)(H,29,32)/b22-13-.
What are the key properties of N-[4-[[[(Z)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]amino]methyl]phenyl]furan-2-carboxamide?
N-[4-[[[(Z)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]amino]methyl]phenyl]furan-2-carboxamide has a molecular weight of 460.53 g/mol, XLogP of 4.38, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[(Z)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]amino]methyl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 55505391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).