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

C22H20FN5O2S — CID 162744021

IUPAC1-[(2-fluoro-4-pyridinyl)methyl]-N-[4-[(E)-2-(5-propan-2-yl-1,3-oxazol-4-yl)ethenyl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide
SMILESCC(C)c1ocnc1/C=C/c1csc(NC(=O)c2cccn2Cc2ccnc(F)c2)n1
InChIInChI=1S/C22H20FN5O2S/c1-14(2)20-17(25-13-30-20)6-5-16-12-31-22(26-16)27-21(29)18-4-3-9-28(18)11-15-7-8-24-19(23)10-15/h3-10,12-14H,11H2,1-2H3,(H,26,27,29)/b6-5+
InChIKeyWWUYWEOSWWOGIQ-AATRIKPKSA-N
MW437.50 g/mol
LogP5.06
Rot. Bonds7

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

1-[(2-fluoro-4-pyridinyl)methyl]-N-[4-[(E)-2-(5-propan-2-yl-1,3-oxazol-4-yl)ethenyl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide (PubChem CID 162744021) has the molecular formula C22H20FN5O2S and a molecular weight of 437.50 g/mol. Its IUPAC name is 1-[(2-fluoro-4-pyridinyl)methyl]-N-[4-[(E)-2-(5-propan-2-yl-1,3-oxazol-4-yl)ethenyl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name1-[(2-fluoro-4-pyridinyl)methyl]-N-[4-[(E)-2-(5-propan-2-yl-1,3-oxazol-4-yl)ethenyl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide
PubChem CID162744021
Molecular FormulaC22H20FN5O2S
Molecular Weight437.50 g/mol
Exact Mass437.13
IUPAC Name1-[(2-fluoro-4-pyridinyl)methyl]-N-[4-[(E)-2-(5-propan-2-yl-1,3-oxazol-4-yl)ethenyl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide
SMILESCC(C)c1ocnc1/C=C/c1csc(NC(=O)c2cccn2Cc2ccnc(F)c2)n1
InChIInChI=1S/C22H20FN5O2S/c1-14(2)20-17(25-13-30-20)6-5-16-12-31-22(26-16)27-21(29)18-4-3-9-28(18)11-15-7-8-24-19(23)10-15/h3-10,12-14H,11H2,1-2H3,(H,26,27,29)/b6-5+
InChIKeyWWUYWEOSWWOGIQ-AATRIKPKSA-N
XLogP5.06
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.50
LogP ≤ 55.06
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-(5-propan-2-yl-1,3-oxazol-4-yl)ethenyl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide?
The IUPAC name of 1-[(2-fluoro-4-pyridinyl)methyl]-N-[4-[(E)-2-(5-propan-2-yl-1,3-oxazol-4-yl)ethenyl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide (CID 162744021) is 1-[(2-fluoro-4-pyridinyl)methyl]-N-[4-[(E)-2-(5-propan-2-yl-1,3-oxazol-4-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-(5-propan-2-yl-1,3-oxazol-4-yl)ethenyl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide?
The canonical SMILES for 1-[(2-fluoro-4-pyridinyl)methyl]-N-[4-[(E)-2-(5-propan-2-yl-1,3-oxazol-4-yl)ethenyl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide is CC(C)c1ocnc1/C=C/c1csc(NC(=O)c2cccn2Cc2ccnc(F)c2)n1.
What is the InChIKey of 1-[(2-fluoro-4-pyridinyl)methyl]-N-[4-[(E)-2-(5-propan-2-yl-1,3-oxazol-4-yl)ethenyl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide?
The InChIKey is WWUYWEOSWWOGIQ-AATRIKPKSA-N. The full InChI is InChI=1S/C22H20FN5O2S/c1-14(2)20-17(25-13-30-20)6-5-16-12-31-22(26-16)27-21(29)18-4-3-9-28(18)11-15-7-8-24-19(23)10-15/h3-10,12-14H,11H2,1-2H3,(H,26,27,29)/b6-5+.
What are the key properties of 1-[(2-fluoro-4-pyridinyl)methyl]-N-[4-[(E)-2-(5-propan-2-yl-1,3-oxazol-4-yl)ethenyl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide?
1-[(2-fluoro-4-pyridinyl)methyl]-N-[4-[(E)-2-(5-propan-2-yl-1,3-oxazol-4-yl)ethenyl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide has a molecular weight of 437.50 g/mol, XLogP of 5.06, 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-(5-propan-2-yl-1,3-oxazol-4-yl)ethenyl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide is sourced from PubChem (CID 162744021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).