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

C26H35N5O — CID 55360768

IUPAC(Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[2-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
SMILESCCN1CCN(c2ccccc2NC(=O)/C(C#N)=C\c2cc(C)n(CC(C)C)c2C)CC1
InChIInChI=1S/C26H35N5O/c1-6-29-11-13-30(14-12-29)25-10-8-7-9-24(25)28-26(32)23(17-27)16-22-15-20(4)31(21(22)5)18-19(2)3/h7-10,15-16,19H,6,11-14,18H2,1-5H3,(H,28,32)/b23-16-
InChIKeyNWZDNKYNHOBOFT-KQWNVCNZSA-N
MW433.60 g/mol
LogP4.45
Rot. Bonds7

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

(Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[2-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide (PubChem CID 55360768) has the molecular formula C26H35N5O and a molecular weight of 433.60 g/mol. Its IUPAC name is (Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[2-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[2-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
PubChem CID55360768
Molecular FormulaC26H35N5O
Molecular Weight433.60 g/mol
Exact Mass433.28
IUPAC Name(Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[2-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
SMILESCCN1CCN(c2ccccc2NC(=O)/C(C#N)=C\c2cc(C)n(CC(C)C)c2C)CC1
InChIInChI=1S/C26H35N5O/c1-6-29-11-13-30(14-12-29)25-10-8-7-9-24(25)28-26(32)23(17-27)16-22-15-20(4)31(21(22)5)18-19(2)3/h7-10,15-16,19H,6,11-14,18H2,1-5H3,(H,28,32)/b23-16-
InChIKeyNWZDNKYNHOBOFT-KQWNVCNZSA-N
XLogP4.45
TPSA64.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.60
LogP ≤ 54.45
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

(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
2-[[(E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoyl]amino]-N-cyclopropylbenzamide
CID 26905688
(E)-N-(2-chloro-4-fluorophenyl)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enamide
CID 134059488
(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-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-(1-methyl-6-oxo-3-pyridinyl)prop-2-enamide
CID 91942558
2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[4-(morpholine-4-carbonyl)phenyl]prop-2-enamide
CID 76884327
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 7538775
(Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]prop-2-enamide
CID 56517827
(Z)-2-cyano-3-(1-ethyl-2,5-dimethylpyrrol-3-yl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 124928722
(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-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-[(2-hydroxycyclopentyl)methyl]prop-2-enamide
CID 111470987

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[2-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide?
The IUPAC name of (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) is (Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[2-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[2-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[2-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide is CCN1CCN(c2ccccc2NC(=O)/C(C#N)=C\c2cc(C)n(CC(C)C)c2C)CC1.
What is the InChIKey of (Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[2-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide?
The InChIKey is NWZDNKYNHOBOFT-KQWNVCNZSA-N. The full InChI is InChI=1S/C26H35N5O/c1-6-29-11-13-30(14-12-29)25-10-8-7-9-24(25)28-26(32)23(17-27)16-22-15-20(4)31(21(22)5)18-19(2)3/h7-10,15-16,19H,6,11-14,18H2,1-5H3,(H,28,32)/b23-16-.
What are the key properties of (Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[2-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide?
(Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[2-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide has a molecular weight of 433.60 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[2-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 55360768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).