2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[4-(morpholine-4-carbonyl)phenyl]prop-2-enamide

C25H30N4O3 — CID 76884327

IUPAC2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[4-(morpholine-4-carbonyl)phenyl]prop-2-enamide
SMILESCc1cc(C=C(C#N)C(=O)Nc2ccc(C(=O)N3CCOCC3)cc2)c(C)n1CC(C)C
InChIInChI=1S/C25H30N4O3/c1-17(2)16-29-18(3)13-21(19(29)4)14-22(15-26)24(30)27-23-7-5-20(6-8-23)25(31)28-9-11-32-12-10-28/h5-8,13-14,17H,9-12,16H2,1-4H3,(H,27,30)
InChIKeyHLPHTBXZWCTMHN-UHFFFAOYSA-N
MW434.54 g/mol
LogP3.78
Rot. Bonds6

About 2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[4-(morpholine-4-carbonyl)phenyl]prop-2-enamide

2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[4-(morpholine-4-carbonyl)phenyl]prop-2-enamide (PubChem CID 76884327) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is 2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[4-(morpholine-4-carbonyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[4-(morpholine-4-carbonyl)phenyl]prop-2-enamide
PubChem CID76884327
Molecular FormulaC25H30N4O3
Molecular Weight434.54 g/mol
Exact Mass434.23
IUPAC Name2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[4-(morpholine-4-carbonyl)phenyl]prop-2-enamide
SMILESCc1cc(C=C(C#N)C(=O)Nc2ccc(C(=O)N3CCOCC3)cc2)c(C)n1CC(C)C
InChIInChI=1S/C25H30N4O3/c1-17(2)16-29-18(3)13-21(19(29)4)14-22(15-26)24(30)27-23-7-5-20(6-8-23)25(31)28-9-11-32-12-10-28/h5-8,13-14,17H,9-12,16H2,1-4H3,(H,27,30)
InChIKeyHLPHTBXZWCTMHN-UHFFFAOYSA-N
XLogP3.78
TPSA87.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-(1-methyl-6-oxo-3-pyridinyl)prop-2-enamide
CID 91942558
(E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 42146993
[2-(4-carbamoylanilino)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 7915396
(E)-N-(4-acetylphenyl)-2-cyano-3-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]prop-2-enamide
CID 8712796
4-[[(E)-2-cyano-3-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]prop-2-enoyl]amino]benzamide
CID 8884799
(E)-N-(2-chloro-4-fluorophenyl)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enamide
CID 134059488
(Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[2-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
CID 55360768
(E)-2-cyano-3-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-N-(3,4-dimethylphenyl)prop-2-enamide
CID 8743569
2-[[(E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoyl]amino]-N-cyclopropylbenzamide
CID 26905688
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 7538814
(Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[2-(1,2,4-triazol-1-yl)phenyl]prop-2-enamide
CID 55581212
(Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[(2-hydroxycyclopentyl)methyl]prop-2-enamide
CID 111470987

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[4-(morpholine-4-carbonyl)phenyl]prop-2-enamide?
The IUPAC name of 2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[4-(morpholine-4-carbonyl)phenyl]prop-2-enamide (CID 76884327) is 2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[4-(morpholine-4-carbonyl)phenyl]prop-2-enamide.
What is the SMILES notation for 2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[4-(morpholine-4-carbonyl)phenyl]prop-2-enamide?
The canonical SMILES for 2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[4-(morpholine-4-carbonyl)phenyl]prop-2-enamide is Cc1cc(C=C(C#N)C(=O)Nc2ccc(C(=O)N3CCOCC3)cc2)c(C)n1CC(C)C.
What is the InChIKey of 2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[4-(morpholine-4-carbonyl)phenyl]prop-2-enamide?
The InChIKey is HLPHTBXZWCTMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3/c1-17(2)16-29-18(3)13-21(19(29)4)14-22(15-26)24(30)27-23-7-5-20(6-8-23)25(31)28-9-11-32-12-10-28/h5-8,13-14,17H,9-12,16H2,1-4H3,(H,27,30).
What are the key properties of 2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[4-(morpholine-4-carbonyl)phenyl]prop-2-enamide?
2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[4-(morpholine-4-carbonyl)phenyl]prop-2-enamide has a molecular weight of 434.54 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[4-(morpholine-4-carbonyl)phenyl]prop-2-enamide is sourced from PubChem (CID 76884327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).