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

C20H16FN5O2S — CID 162744007

IUPAC1-[(2-fluoro-4-pyridinyl)methyl]-N-[4-[(E)-2-(5-methyl-1,2-oxazol-3-yl)ethenyl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide
SMILESCc1cc(/C=C/c2csc(NC(=O)c3cccn3Cc3ccnc(F)c3)n2)no1
InChIInChI=1S/C20H16FN5O2S/c1-13-9-15(25-28-13)4-5-16-12-29-20(23-16)24-19(27)17-3-2-8-26(17)11-14-6-7-22-18(21)10-14/h2-10,12H,11H2,1H3,(H,23,24,27)/b5-4+
InChIKeyDXYYSWMKCZZAMD-SNAWJCMRSA-N
MW409.45 g/mol
LogP4.25
Rot. Bonds6

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

1-[(2-fluoro-4-pyridinyl)methyl]-N-[4-[(E)-2-(5-methyl-1,2-oxazol-3-yl)ethenyl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide (PubChem CID 162744007) has the molecular formula C20H16FN5O2S and a molecular weight of 409.45 g/mol. Its IUPAC name is 1-[(2-fluoro-4-pyridinyl)methyl]-N-[4-[(E)-2-(5-methyl-1,2-oxazol-3-yl)ethenyl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name1-[(2-fluoro-4-pyridinyl)methyl]-N-[4-[(E)-2-(5-methyl-1,2-oxazol-3-yl)ethenyl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide
PubChem CID162744007
Molecular FormulaC20H16FN5O2S
Molecular Weight409.45 g/mol
Exact Mass409.10
IUPAC Name1-[(2-fluoro-4-pyridinyl)methyl]-N-[4-[(E)-2-(5-methyl-1,2-oxazol-3-yl)ethenyl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide
SMILESCc1cc(/C=C/c2csc(NC(=O)c3cccn3Cc3ccnc(F)c3)n2)no1
InChIInChI=1S/C20H16FN5O2S/c1-13-9-15(25-28-13)4-5-16-12-29-20(23-16)24-19(27)17-3-2-8-26(17)11-14-6-7-22-18(21)10-14/h2-10,12H,11H2,1H3,(H,23,24,27)/b5-4+
InChIKeyDXYYSWMKCZZAMD-SNAWJCMRSA-N
XLogP4.25
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 54.25
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-methyl-1,2-oxazol-3-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-methyl-1,2-oxazol-3-yl)ethenyl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide (CID 162744007) is 1-[(2-fluoro-4-pyridinyl)methyl]-N-[4-[(E)-2-(5-methyl-1,2-oxazol-3-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-methyl-1,2-oxazol-3-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-methyl-1,2-oxazol-3-yl)ethenyl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide is Cc1cc(/C=C/c2csc(NC(=O)c3cccn3Cc3ccnc(F)c3)n2)no1.
What is the InChIKey of 1-[(2-fluoro-4-pyridinyl)methyl]-N-[4-[(E)-2-(5-methyl-1,2-oxazol-3-yl)ethenyl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide?
The InChIKey is DXYYSWMKCZZAMD-SNAWJCMRSA-N. The full InChI is InChI=1S/C20H16FN5O2S/c1-13-9-15(25-28-13)4-5-16-12-29-20(23-16)24-19(27)17-3-2-8-26(17)11-14-6-7-22-18(21)10-14/h2-10,12H,11H2,1H3,(H,23,24,27)/b5-4+.
What are the key properties of 1-[(2-fluoro-4-pyridinyl)methyl]-N-[4-[(E)-2-(5-methyl-1,2-oxazol-3-yl)ethenyl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide?
1-[(2-fluoro-4-pyridinyl)methyl]-N-[4-[(E)-2-(5-methyl-1,2-oxazol-3-yl)ethenyl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide has a molecular weight of 409.45 g/mol, XLogP of 4.25, 6 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-methyl-1,2-oxazol-3-yl)ethenyl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide is sourced from PubChem (CID 162744007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).