N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enamide

C23H23N5O — CID 55729648

IUPACN-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enamide
SMILESCc1cc(C=CC(=O)NCCNc2ncccc2C#N)c(C)n1-c1ccccc1
InChIInChI=1S/C23H23N5O/c1-17-15-19(18(2)28(17)21-8-4-3-5-9-21)10-11-22(29)25-13-14-27-23-20(16-24)7-6-12-26-23/h3-12,15H,13-14H2,1-2H3,(H,25,29)(H,26,27)
InChIKeyRUYJBCKUOFMIIY-UHFFFAOYSA-N
MW385.47 g/mol
LogP3.60
Rot. Bonds7

About N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enamide

N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enamide (PubChem CID 55729648) has the molecular formula C23H23N5O and a molecular weight of 385.47 g/mol. Its IUPAC name is N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enamide.

Molecular Properties

Compound NameN-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enamide
PubChem CID55729648
Molecular FormulaC23H23N5O
Molecular Weight385.47 g/mol
Exact Mass385.19
IUPAC NameN-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enamide
SMILESCc1cc(C=CC(=O)NCCNc2ncccc2C#N)c(C)n1-c1ccccc1
InChIInChI=1S/C23H23N5O/c1-17-15-19(18(2)28(17)21-8-4-3-5-9-21)10-11-22(29)25-13-14-27-23-20(16-24)7-6-12-26-23/h3-12,15H,13-14H2,1-2H3,(H,25,29)(H,26,27)
InChIKeyRUYJBCKUOFMIIY-UHFFFAOYSA-N
XLogP3.60
TPSA82.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enamide?
The IUPAC name of N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enamide (CID 55729648) is N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enamide.
What is the SMILES notation for N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enamide?
The canonical SMILES for N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enamide is Cc1cc(C=CC(=O)NCCNc2ncccc2C#N)c(C)n1-c1ccccc1.
What is the InChIKey of N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enamide?
The InChIKey is RUYJBCKUOFMIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O/c1-17-15-19(18(2)28(17)21-8-4-3-5-9-21)10-11-22(29)25-13-14-27-23-20(16-24)7-6-12-26-23/h3-12,15H,13-14H2,1-2H3,(H,25,29)(H,26,27).
What are the key properties of N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enamide?
N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enamide has a molecular weight of 385.47 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enamide is sourced from PubChem (CID 55729648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).