4-[[[2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoyl]-cyclopropylamino]methyl]-N-cyclopropylbenzamide

C28H34N4O2 — CID 55557624

IUPAC4-[[[2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoyl]-cyclopropylamino]methyl]-N-cyclopropylbenzamide
SMILESCc1cc(C=C(C#N)C(=O)N(Cc2ccc(C(=O)NC3CC3)cc2)C2CC2)c(C)n1CC(C)C
InChIInChI=1S/C28H34N4O2/c1-18(2)16-31-19(3)13-23(20(31)4)14-24(15-29)28(34)32(26-11-12-26)17-21-5-7-22(8-6-21)27(33)30-25-9-10-25/h5-8,13-14,18,25-26H,9-12,16-17H2,1-4H3,(H,30,33)
InChIKeyZZUXZBSEKODCIB-UHFFFAOYSA-N
MW458.61 g/mol
LogP4.75
Rot. Bonds9

About 4-[[[2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoyl]-cyclopropylamino]methyl]-N-cyclopropylbenzamide

4-[[[2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoyl]-cyclopropylamino]methyl]-N-cyclopropylbenzamide (PubChem CID 55557624) has the molecular formula C28H34N4O2 and a molecular weight of 458.61 g/mol. Its IUPAC name is 4-[[[2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoyl]-cyclopropylamino]methyl]-N-cyclopropylbenzamide.

Molecular Properties

Compound Name4-[[[2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoyl]-cyclopropylamino]methyl]-N-cyclopropylbenzamide
PubChem CID55557624
Molecular FormulaC28H34N4O2
Molecular Weight458.61 g/mol
Exact Mass458.27
IUPAC Name4-[[[2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoyl]-cyclopropylamino]methyl]-N-cyclopropylbenzamide
SMILESCc1cc(C=C(C#N)C(=O)N(Cc2ccc(C(=O)NC3CC3)cc2)C2CC2)c(C)n1CC(C)C
InChIInChI=1S/C28H34N4O2/c1-18(2)16-31-19(3)13-23(20(31)4)14-24(15-29)28(34)32(26-11-12-26)17-21-5-7-22(8-6-21)27(33)30-25-9-10-25/h5-8,13-14,18,25-26H,9-12,16-17H2,1-4H3,(H,30,33)
InChIKeyZZUXZBSEKODCIB-UHFFFAOYSA-N
XLogP4.75
TPSA78.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[(E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoyl]amino]-N-cyclopropylbenzamide
CID 26905688
[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 34668566
2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N,N-diethylprop-2-enamide
CID 76857999
(Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]prop-2-enamide
CID 86904301
[2-(cyclopropylamino)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate
CID 2652712
(4-methylphenyl)methyl (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 7915303
(Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[(2-hydroxycyclopentyl)methyl]prop-2-enamide
CID 111470987
N-cyclopropyl-4-[[cyclopropyl(propanoyl)amino]methyl]benzamide
CID 33341018
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 7915265
N-cyclopropyl-4-[[cyclopropyl-[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]methyl]benzamide
CID 34179282
[2-[benzyl(methyl)amino]-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 7538803
N-cyclopropyl-4-[[cyclopropyl-[2-(2-methyl-1H-indol-3-yl)-2-oxoacetyl]amino]methyl]benzamide
CID 38042817

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoyl]-cyclopropylamino]methyl]-N-cyclopropylbenzamide?
The IUPAC name of 4-[[[2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoyl]-cyclopropylamino]methyl]-N-cyclopropylbenzamide (CID 55557624) is 4-[[[2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoyl]-cyclopropylamino]methyl]-N-cyclopropylbenzamide.
What is the SMILES notation for 4-[[[2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoyl]-cyclopropylamino]methyl]-N-cyclopropylbenzamide?
The canonical SMILES for 4-[[[2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoyl]-cyclopropylamino]methyl]-N-cyclopropylbenzamide is Cc1cc(C=C(C#N)C(=O)N(Cc2ccc(C(=O)NC3CC3)cc2)C2CC2)c(C)n1CC(C)C.
What is the InChIKey of 4-[[[2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoyl]-cyclopropylamino]methyl]-N-cyclopropylbenzamide?
The InChIKey is ZZUXZBSEKODCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O2/c1-18(2)16-31-19(3)13-23(20(31)4)14-24(15-29)28(34)32(26-11-12-26)17-21-5-7-22(8-6-21)27(33)30-25-9-10-25/h5-8,13-14,18,25-26H,9-12,16-17H2,1-4H3,(H,30,33).
What are the key properties of 4-[[[2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoyl]-cyclopropylamino]methyl]-N-cyclopropylbenzamide?
4-[[[2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoyl]-cyclopropylamino]methyl]-N-cyclopropylbenzamide has a molecular weight of 458.61 g/mol, XLogP of 4.75, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoyl]-cyclopropylamino]methyl]-N-cyclopropylbenzamide is sourced from PubChem (CID 55557624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).