1-[(2-fluoro-4-pyridinyl)methyl]-N-[4-[(E)-2-(1-methyl-3-propan-2-ylpyrazol-5-yl)ethenyl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide

C23H23FN6OS — CID 162743817

IUPAC1-[(2-fluoro-4-pyridinyl)methyl]-N-[4-[(E)-2-(1-methyl-3-propan-2-ylpyrazol-5-yl)ethenyl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide
SMILESCC(C)c1cc(/C=C/c2csc(NC(=O)c3cccn3Cc3ccnc(F)c3)n2)n(C)n1
InChIInChI=1S/C23H23FN6OS/c1-15(2)19-12-18(29(3)28-19)7-6-17-14-32-23(26-17)27-22(31)20-5-4-10-30(20)13-16-8-9-25-21(24)11-16/h4-12,14-15H,13H2,1-3H3,(H,26,27,31)/b7-6+
InChIKeyHGRNLZNHGRAETK-VOTSOKGWSA-N
MW450.54 g/mol
LogP4.81
Rot. Bonds7

About 1-[(2-fluoro-4-pyridinyl)methyl]-N-[4-[(E)-2-(1-methyl-3-propan-2-ylpyrazol-5-yl)ethenyl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide

1-[(2-fluoro-4-pyridinyl)methyl]-N-[4-[(E)-2-(1-methyl-3-propan-2-ylpyrazol-5-yl)ethenyl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide (PubChem CID 162743817) has the molecular formula C23H23FN6OS and a molecular weight of 450.54 g/mol. Its IUPAC name is 1-[(2-fluoro-4-pyridinyl)methyl]-N-[4-[(E)-2-(1-methyl-3-propan-2-ylpyrazol-5-yl)ethenyl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name1-[(2-fluoro-4-pyridinyl)methyl]-N-[4-[(E)-2-(1-methyl-3-propan-2-ylpyrazol-5-yl)ethenyl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide
PubChem CID162743817
Molecular FormulaC23H23FN6OS
Molecular Weight450.54 g/mol
Exact Mass450.16
IUPAC Name1-[(2-fluoro-4-pyridinyl)methyl]-N-[4-[(E)-2-(1-methyl-3-propan-2-ylpyrazol-5-yl)ethenyl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide
SMILESCC(C)c1cc(/C=C/c2csc(NC(=O)c3cccn3Cc3ccnc(F)c3)n2)n(C)n1
InChIInChI=1S/C23H23FN6OS/c1-15(2)19-12-18(29(3)28-19)7-6-17-14-32-23(26-17)27-22(31)20-5-4-10-30(20)13-16-8-9-25-21(24)11-16/h4-12,14-15H,13H2,1-3H3,(H,26,27,31)/b7-6+
InChIKeyHGRNLZNHGRAETK-VOTSOKGWSA-N
XLogP4.81
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluoro-4-pyridinyl)methyl]-N-[4-[(E)-2-(1-methyl-3-propan-2-ylpyrazol-5-yl)ethenyl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide?
The IUPAC name of 1-[(2-fluoro-4-pyridinyl)methyl]-N-[4-[(E)-2-(1-methyl-3-propan-2-ylpyrazol-5-yl)ethenyl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide (CID 162743817) is 1-[(2-fluoro-4-pyridinyl)methyl]-N-[4-[(E)-2-(1-methyl-3-propan-2-ylpyrazol-5-yl)ethenyl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide.
What is the SMILES notation for 1-[(2-fluoro-4-pyridinyl)methyl]-N-[4-[(E)-2-(1-methyl-3-propan-2-ylpyrazol-5-yl)ethenyl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide?
The canonical SMILES for 1-[(2-fluoro-4-pyridinyl)methyl]-N-[4-[(E)-2-(1-methyl-3-propan-2-ylpyrazol-5-yl)ethenyl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide is CC(C)c1cc(/C=C/c2csc(NC(=O)c3cccn3Cc3ccnc(F)c3)n2)n(C)n1.
What is the InChIKey of 1-[(2-fluoro-4-pyridinyl)methyl]-N-[4-[(E)-2-(1-methyl-3-propan-2-ylpyrazol-5-yl)ethenyl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide?
The InChIKey is HGRNLZNHGRAETK-VOTSOKGWSA-N. The full InChI is InChI=1S/C23H23FN6OS/c1-15(2)19-12-18(29(3)28-19)7-6-17-14-32-23(26-17)27-22(31)20-5-4-10-30(20)13-16-8-9-25-21(24)11-16/h4-12,14-15H,13H2,1-3H3,(H,26,27,31)/b7-6+.
What are the key properties of 1-[(2-fluoro-4-pyridinyl)methyl]-N-[4-[(E)-2-(1-methyl-3-propan-2-ylpyrazol-5-yl)ethenyl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide?
1-[(2-fluoro-4-pyridinyl)methyl]-N-[4-[(E)-2-(1-methyl-3-propan-2-ylpyrazol-5-yl)ethenyl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide has a molecular weight of 450.54 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluoro-4-pyridinyl)methyl]-N-[4-[(E)-2-(1-methyl-3-propan-2-ylpyrazol-5-yl)ethenyl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide is sourced from PubChem (CID 162743817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).