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

N-[4-[(E)-2-[1-(2-cyanopropan-2-yl)imidazol-4-yl]ethenyl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide (PubChem CID 162743990) has the molecular formula C23H20FN7OS and a molecular weight of 461.53 g/mol. Its IUPAC name is N-[4-[(E)-2-[1-(2-cyanopropan-2-yl)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-cyanopropan-2-yl)imidazol-4-yl]ethenyl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide
PubChem CID	162743990
Molecular Formula	C23H20FN7OS
Molecular Weight	461.53 g/mol
Exact Mass	461.14
IUPAC Name	N-[4-[(E)-2-[1-(2-cyanopropan-2-yl)imidazol-4-yl]ethenyl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide
SMILES	CC(C)(C#N)n1cnc(/C=C/c2csc(NC(=O)c3cccn3Cc3ccnc(F)c3)n2)c1
InChI	InChI=1S/C23H20FN7OS/c1-23(2,14-25)31-12-17(27-15-31)5-6-18-13-33-22(28-18)29-21(32)19-4-3-9-30(19)11-16-7-8-26-20(24)10-16/h3-10,12-13,15H,11H2,1-2H3,(H,28,29,32)/b6-5+
InChIKey	ZAVXAXXIUOXUNI-AATRIKPKSA-N
XLogP	4.40
TPSA	101.42 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	7
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.53
LogP ≤ 5	4.40
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-cyanopropan-2-yl)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-cyanopropan-2-yl)imidazol-4-yl]ethenyl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide (CID 162743990) is N-[4-[(E)-2-[1-(2-cyanopropan-2-yl)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-cyanopropan-2-yl)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-cyanopropan-2-yl)imidazol-4-yl]ethenyl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide is CC(C)(C#N)n1cnc(/C=C/c2csc(NC(=O)c3cccn3Cc3ccnc(F)c3)n2)c1.

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

The InChIKey is ZAVXAXXIUOXUNI-AATRIKPKSA-N. The full InChI is InChI=1S/C23H20FN7OS/c1-23(2,14-25)31-12-17(27-15-31)5-6-18-13-33-22(28-18)29-21(32)19-4-3-9-30(19)11-16-7-8-26-20(24)10-16/h3-10,12-13,15H,11H2,1-2H3,(H,28,29,32)/b6-5+.

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

N-[4-[(E)-2-[1-(2-cyanopropan-2-yl)imidazol-4-yl]ethenyl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide has a molecular weight of 461.53 g/mol, XLogP of 4.40, 7 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-cyanopropan-2-yl)imidazol-4-yl]ethenyl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide is sourced from PubChem (CID 162743990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).