(E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]prop-2-enamide

C27H29N5O2 — CID 37481173

IUPAC(E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]prop-2-enamide
SMILESCOc1ccc(-n2c(C)cc(/C=C(\C#N)C(=O)NCc3ccc(N4CCCC4)nc3)c2C)cc1
InChIInChI=1S/C27H29N5O2/c1-19-14-22(20(2)32(19)24-7-9-25(34-3)10-8-24)15-23(16-28)27(33)30-18-21-6-11-26(29-17-21)31-12-4-5-13-31/h6-11,14-15,17H,4-5,12-13,18H2,1-3H3,(H,30,33)/b23-15+
InChIKeyLVLSKSOYGXZXSO-HZHRSRAPSA-N
MW455.56 g/mol
LogP4.32
Rot. Bonds7

About (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]prop-2-enamide

(E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]prop-2-enamide (PubChem CID 37481173) has the molecular formula C27H29N5O2 and a molecular weight of 455.56 g/mol. Its IUPAC name is (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]prop-2-enamide
PubChem CID37481173
Molecular FormulaC27H29N5O2
Molecular Weight455.56 g/mol
Exact Mass455.23
IUPAC Name(E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]prop-2-enamide
SMILESCOc1ccc(-n2c(C)cc(/C=C(\C#N)C(=O)NCc3ccc(N4CCCC4)nc3)c2C)cc1
InChIInChI=1S/C27H29N5O2/c1-19-14-22(20(2)32(19)24-7-9-25(34-3)10-8-24)15-23(16-28)27(33)30-18-21-6-11-26(29-17-21)31-12-4-5-13-31/h6-11,14-15,17H,4-5,12-13,18H2,1-3H3,(H,30,33)/b23-15+
InChIKeyLVLSKSOYGXZXSO-HZHRSRAPSA-N
XLogP4.32
TPSA83.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'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-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(thiophen-3-ylmethyl)prop-2-enamide
CID 55688631
(E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(3-oxo-3-pyrrolidin-1-ylpropyl)prop-2-enamide
CID 46597811
2-[3-[(Z)-2-cyano-3-[(4-methoxyphenyl)methylamino]-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 6113552
(E)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 126372296
2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-methyl-2-morpholin-4-ylpropyl)prop-2-enamide
CID 75125847
(E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-[3-oxo-3-(propylamino)propyl]prop-2-enamide
CID 99196253
2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
CID 4583182
(Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(4-piperidin-1-ylanilino)prop-2-enamide
CID 108840824
(E)-2-cyano-3-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 1274803
(E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-[1-oxo-1-(propylamino)propan-2-yl]prop-2-enamide
CID 46540978
3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(piperidine-1-carbonyl)piperidine-1-carbonyl]prop-2-enenitrile
CID 75127562
(E)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 1252492

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]prop-2-enamide (CID 37481173) is (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]prop-2-enamide is COc1ccc(-n2c(C)cc(/C=C(\C#N)C(=O)NCc3ccc(N4CCCC4)nc3)c2C)cc1.
What is the InChIKey of (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]prop-2-enamide?
The InChIKey is LVLSKSOYGXZXSO-HZHRSRAPSA-N. The full InChI is InChI=1S/C27H29N5O2/c1-19-14-22(20(2)32(19)24-7-9-25(34-3)10-8-24)15-23(16-28)27(33)30-18-21-6-11-26(29-17-21)31-12-4-5-13-31/h6-11,14-15,17H,4-5,12-13,18H2,1-3H3,(H,30,33)/b23-15+.
What are the key properties of (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]prop-2-enamide?
(E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]prop-2-enamide has a molecular weight of 455.56 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]prop-2-enamide is sourced from PubChem (CID 37481173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).