4-[1-[(6-amino-2-pyridinyl)methyl]-5-phenylpyrrol-2-yl]-N-prop-2-enylbenzamide

C26H24N4O — CID 11596660

IUPAC4-[1-[(6-amino-2-pyridinyl)methyl]-5-phenylpyrrol-2-yl]-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1ccc(-c2ccc(-c3ccccc3)n2Cc2cccc(N)n2)cc1
InChIInChI=1S/C26H24N4O/c1-2-17-28-26(31)21-13-11-20(12-14-21)24-16-15-23(19-7-4-3-5-8-19)30(24)18-22-9-6-10-25(27)29-22/h2-16H,1,17-18H2,(H2,27,29)(H,28,31)
InChIKeyLLAHJUDHJREWBP-UHFFFAOYSA-N
MW408.51 g/mol
LogP4.76
Rot. Bonds7

About 4-[1-[(6-amino-2-pyridinyl)methyl]-5-phenylpyrrol-2-yl]-N-prop-2-enylbenzamide

4-[1-[(6-amino-2-pyridinyl)methyl]-5-phenylpyrrol-2-yl]-N-prop-2-enylbenzamide (PubChem CID 11596660) has the molecular formula C26H24N4O and a molecular weight of 408.51 g/mol. Its IUPAC name is 4-[1-[(6-amino-2-pyridinyl)methyl]-5-phenylpyrrol-2-yl]-N-prop-2-enylbenzamide.

Molecular Properties

Compound Name4-[1-[(6-amino-2-pyridinyl)methyl]-5-phenylpyrrol-2-yl]-N-prop-2-enylbenzamide
PubChem CID11596660
Molecular FormulaC26H24N4O
Molecular Weight408.51 g/mol
Exact Mass408.20
IUPAC Name4-[1-[(6-amino-2-pyridinyl)methyl]-5-phenylpyrrol-2-yl]-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1ccc(-c2ccc(-c3ccccc3)n2Cc2cccc(N)n2)cc1
InChIInChI=1S/C26H24N4O/c1-2-17-28-26(31)21-13-11-20(12-14-21)24-16-15-23(19-7-4-3-5-8-19)30(24)18-22-9-6-10-25(27)29-22/h2-16H,1,17-18H2,(H2,27,29)(H,28,31)
InChIKeyLLAHJUDHJREWBP-UHFFFAOYSA-N
XLogP4.76
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(6-amino-2-pyridinyl)methyl]-5-phenylpyrrol-2-yl]-N-prop-2-enylbenzamide?
The IUPAC name of 4-[1-[(6-amino-2-pyridinyl)methyl]-5-phenylpyrrol-2-yl]-N-prop-2-enylbenzamide (CID 11596660) is 4-[1-[(6-amino-2-pyridinyl)methyl]-5-phenylpyrrol-2-yl]-N-prop-2-enylbenzamide.
What is the SMILES notation for 4-[1-[(6-amino-2-pyridinyl)methyl]-5-phenylpyrrol-2-yl]-N-prop-2-enylbenzamide?
The canonical SMILES for 4-[1-[(6-amino-2-pyridinyl)methyl]-5-phenylpyrrol-2-yl]-N-prop-2-enylbenzamide is C=CCNC(=O)c1ccc(-c2ccc(-c3ccccc3)n2Cc2cccc(N)n2)cc1.
What is the InChIKey of 4-[1-[(6-amino-2-pyridinyl)methyl]-5-phenylpyrrol-2-yl]-N-prop-2-enylbenzamide?
The InChIKey is LLAHJUDHJREWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O/c1-2-17-28-26(31)21-13-11-20(12-14-21)24-16-15-23(19-7-4-3-5-8-19)30(24)18-22-9-6-10-25(27)29-22/h2-16H,1,17-18H2,(H2,27,29)(H,28,31).
What are the key properties of 4-[1-[(6-amino-2-pyridinyl)methyl]-5-phenylpyrrol-2-yl]-N-prop-2-enylbenzamide?
4-[1-[(6-amino-2-pyridinyl)methyl]-5-phenylpyrrol-2-yl]-N-prop-2-enylbenzamide has a molecular weight of 408.51 g/mol, XLogP of 4.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(6-amino-2-pyridinyl)methyl]-5-phenylpyrrol-2-yl]-N-prop-2-enylbenzamide is sourced from PubChem (CID 11596660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).