N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-(1,3-thiazol-2-yl)acetamide

C22H16FN7O2S — CID 90445856

IUPACN-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-(1,3-thiazol-2-yl)acetamide
SMILESO=C(Cc1nccs1)Nc1ccnc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)n1
InChIInChI=1S/C22H16FN7O2S/c23-15-4-2-1-3-14(15)13-30-18(16-6-9-32-29-16)11-17(28-30)22-25-7-5-19(27-22)26-20(31)12-21-24-8-10-33-21/h1-11H,12-13H2,(H,25,26,27,31)
InChIKeyICWYOFTWAKAIQW-UHFFFAOYSA-N
MW461.48 g/mol
LogP3.82
Rot. Bonds7

About N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-(1,3-thiazol-2-yl)acetamide

N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-(1,3-thiazol-2-yl)acetamide (PubChem CID 90445856) has the molecular formula C22H16FN7O2S and a molecular weight of 461.48 g/mol. Its IUPAC name is N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound NameN-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-(1,3-thiazol-2-yl)acetamide
PubChem CID90445856
Molecular FormulaC22H16FN7O2S
Molecular Weight461.48 g/mol
Exact Mass461.11
IUPAC NameN-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-(1,3-thiazol-2-yl)acetamide
SMILESO=C(Cc1nccs1)Nc1ccnc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)n1
InChIInChI=1S/C22H16FN7O2S/c23-15-4-2-1-3-14(15)13-30-18(16-6-9-32-29-16)11-17(28-30)22-25-7-5-19(27-22)26-20(31)12-21-24-8-10-33-21/h1-11H,12-13H2,(H,25,26,27,31)
InChIKeyICWYOFTWAKAIQW-UHFFFAOYSA-N
XLogP3.82
TPSA111.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.48
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-(1,3-thiazol-2-yl)acetamide (CID 90445856) is N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-(1,3-thiazol-2-yl)acetamide is O=C(Cc1nccs1)Nc1ccnc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)n1.
What is the InChIKey of N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-(1,3-thiazol-2-yl)acetamide?
The InChIKey is ICWYOFTWAKAIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN7O2S/c23-15-4-2-1-3-14(15)13-30-18(16-6-9-32-29-16)11-17(28-30)22-25-7-5-19(27-22)26-20(31)12-21-24-8-10-33-21/h1-11H,12-13H2,(H,25,26,27,31).
What are the key properties of N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-(1,3-thiazol-2-yl)acetamide?
N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-(1,3-thiazol-2-yl)acetamide has a molecular weight of 461.48 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 90445856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).