N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(4-fluorophenoxy)acetamide

C27H22FN5O3S — CID 136605635

IUPACN-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(4-fluorophenoxy)acetamide
SMILESCc1nc(-n2nc(-c3cccs3)cc2NC(=O)COc2ccc(F)cc2)[nH]c(=O)c1Cc1ccccc1
InChIInChI=1S/C27H22FN5O3S/c1-17-21(14-18-6-3-2-4-7-18)26(35)31-27(29-17)33-24(15-22(32-33)23-8-5-13-37-23)30-25(34)16-36-20-11-9-19(28)10-12-20/h2-13,15H,14,16H2,1H3,(H,30,34)(H,29,31,35)
InChIKeyKAUNUJWZQSSIGQ-UHFFFAOYSA-N
MW515.57 g/mol
LogP4.74
Rot. Bonds8

About N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(4-fluorophenoxy)acetamide

N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(4-fluorophenoxy)acetamide (PubChem CID 136605635) has the molecular formula C27H22FN5O3S and a molecular weight of 515.57 g/mol. Its IUPAC name is N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(4-fluorophenoxy)acetamide.

Molecular Properties

Compound NameN-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(4-fluorophenoxy)acetamide
PubChem CID136605635
Molecular FormulaC27H22FN5O3S
Molecular Weight515.57 g/mol
Exact Mass515.14
IUPAC NameN-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(4-fluorophenoxy)acetamide
SMILESCc1nc(-n2nc(-c3cccs3)cc2NC(=O)COc2ccc(F)cc2)[nH]c(=O)c1Cc1ccccc1
InChIInChI=1S/C27H22FN5O3S/c1-17-21(14-18-6-3-2-4-7-18)26(35)31-27(29-17)33-24(15-22(32-33)23-8-5-13-37-23)30-25(34)16-36-20-11-9-19(28)10-12-20/h2-13,15H,14,16H2,1H3,(H,30,34)(H,29,31,35)
InChIKeyKAUNUJWZQSSIGQ-UHFFFAOYSA-N
XLogP4.74
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.57
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(4-fluorophenoxy)acetamide?
The IUPAC name of N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(4-fluorophenoxy)acetamide (CID 136605635) is N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(4-fluorophenoxy)acetamide.
What is the SMILES notation for N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(4-fluorophenoxy)acetamide?
The canonical SMILES for N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(4-fluorophenoxy)acetamide is Cc1nc(-n2nc(-c3cccs3)cc2NC(=O)COc2ccc(F)cc2)[nH]c(=O)c1Cc1ccccc1.
What is the InChIKey of N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(4-fluorophenoxy)acetamide?
The InChIKey is KAUNUJWZQSSIGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN5O3S/c1-17-21(14-18-6-3-2-4-7-18)26(35)31-27(29-17)33-24(15-22(32-33)23-8-5-13-37-23)30-25(34)16-36-20-11-9-19(28)10-12-20/h2-13,15H,14,16H2,1H3,(H,30,34)(H,29,31,35).
What are the key properties of N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(4-fluorophenoxy)acetamide?
N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(4-fluorophenoxy)acetamide has a molecular weight of 515.57 g/mol, XLogP of 4.74, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-(4-fluorophenoxy)acetamide is sourced from PubChem (CID 136605635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).