N-[4-[(E)-2-[1-[2-(dimethylamino)-2-oxoethyl]imidazol-4-yl]ethenyl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide

About N-[4-[(E)-2-[1-[2-(dimethylamino)-2-oxoethyl]imidazol-4-yl]ethenyl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide

N-[4-[(E)-2-[1-[2-(dimethylamino)-2-oxoethyl]imidazol-4-yl]ethenyl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide (PubChem CID 170208479) has the molecular formula C23H22FN7O2S and a molecular weight of 479.54 g/mol. Its IUPAC name is N-[4-[(E)-2-[1-[2-(dimethylamino)-2-oxoethyl]imidazol-4-yl]ethenyl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name	N-[4-[(E)-2-[1-[2-(dimethylamino)-2-oxoethyl]imidazol-4-yl]ethenyl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide
PubChem CID	170208479
Molecular Formula	C23H22FN7O2S
Molecular Weight	479.54 g/mol
Exact Mass	479.15
IUPAC Name	N-[4-[(E)-2-[1-[2-(dimethylamino)-2-oxoethyl]imidazol-4-yl]ethenyl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide
SMILES	CN(C)C(=O)Cn1cnc(/C=C/c2csc(NC(=O)c3cccn3Cc3ccnc(F)c3)n2)c1
InChI	InChI=1S/C23H22FN7O2S/c1-29(2)21(32)13-30-12-17(26-15-30)5-6-18-14-34-23(27-18)28-22(33)19-4-3-9-31(19)11-16-7-8-25-20(24)10-16/h3-10,12,14-15H,11,13H2,1-2H3,(H,27,28,33)/b6-5+
InChIKey	ZSRWCVRPZOCSBJ-AATRIKPKSA-N
XLogP	3.23
TPSA	97.94 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	8
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.54
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-2-[1-[2-(dimethylamino)-2-oxoethyl]imidazol-4-yl]ethenyl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide?

The IUPAC name of N-[4-[(E)-2-[1-[2-(dimethylamino)-2-oxoethyl]imidazol-4-yl]ethenyl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide (CID 170208479) is N-[4-[(E)-2-[1-[2-(dimethylamino)-2-oxoethyl]imidazol-4-yl]ethenyl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide.

What is the SMILES notation for N-[4-[(E)-2-[1-[2-(dimethylamino)-2-oxoethyl]imidazol-4-yl]ethenyl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide?

The canonical SMILES for N-[4-[(E)-2-[1-[2-(dimethylamino)-2-oxoethyl]imidazol-4-yl]ethenyl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide is CN(C)C(=O)Cn1cnc(/C=C/c2csc(NC(=O)c3cccn3Cc3ccnc(F)c3)n2)c1.

What is the InChIKey of N-[4-[(E)-2-[1-[2-(dimethylamino)-2-oxoethyl]imidazol-4-yl]ethenyl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide?

The InChIKey is ZSRWCVRPZOCSBJ-AATRIKPKSA-N. The full InChI is InChI=1S/C23H22FN7O2S/c1-29(2)21(32)13-30-12-17(26-15-30)5-6-18-14-34-23(27-18)28-22(33)19-4-3-9-31(19)11-16-7-8-25-20(24)10-16/h3-10,12,14-15H,11,13H2,1-2H3,(H,27,28,33)/b6-5+.

What are the key properties of N-[4-[(E)-2-[1-[2-(dimethylamino)-2-oxoethyl]imidazol-4-yl]ethenyl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide?

N-[4-[(E)-2-[1-[2-(dimethylamino)-2-oxoethyl]imidazol-4-yl]ethenyl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide has a molecular weight of 479.54 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(E)-2-[1-[2-(dimethylamino)-2-oxoethyl]imidazol-4-yl]ethenyl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide is sourced from PubChem (CID 170208479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).