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

C25H19FN6O4S — CID 90446217

IUPAC2-(benzenesulfonyl)-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]acetamide
SMILESO=C(CS(=O)(=O)c1ccccc1)Nc1ccnc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)n1
InChIInChI=1S/C25H19FN6O4S/c26-19-9-5-4-6-17(19)15-32-22(20-11-13-36-31-20)14-21(30-32)25-27-12-10-23(29-25)28-24(33)16-37(34,35)18-7-2-1-3-8-18/h1-14H,15-16H2,(H,27,28,29,33)
InChIKeySTZZXTCNFQVWRC-UHFFFAOYSA-N
MW518.53 g/mol
LogP3.59
Rot. Bonds8

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

2-(benzenesulfonyl)-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]acetamide (PubChem CID 90446217) has the molecular formula C25H19FN6O4S and a molecular weight of 518.53 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]acetamide.

Molecular Properties

Compound Name2-(benzenesulfonyl)-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]acetamide
PubChem CID90446217
Molecular FormulaC25H19FN6O4S
Molecular Weight518.53 g/mol
Exact Mass518.12
IUPAC Name2-(benzenesulfonyl)-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]acetamide
SMILESO=C(CS(=O)(=O)c1ccccc1)Nc1ccnc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)n1
InChIInChI=1S/C25H19FN6O4S/c26-19-9-5-4-6-17(19)15-32-22(20-11-13-36-31-20)14-21(30-32)25-27-12-10-23(29-25)28-24(33)16-37(34,35)18-7-2-1-3-8-18/h1-14H,15-16H2,(H,27,28,29,33)
InChIKeySTZZXTCNFQVWRC-UHFFFAOYSA-N
XLogP3.59
TPSA132.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.53
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]acetamide?
The IUPAC name of 2-(benzenesulfonyl)-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]acetamide (CID 90446217) is 2-(benzenesulfonyl)-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]acetamide.
What is the SMILES notation for 2-(benzenesulfonyl)-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]acetamide?
The canonical SMILES for 2-(benzenesulfonyl)-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]acetamide is O=C(CS(=O)(=O)c1ccccc1)Nc1ccnc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)n1.
What is the InChIKey of 2-(benzenesulfonyl)-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]acetamide?
The InChIKey is STZZXTCNFQVWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN6O4S/c26-19-9-5-4-6-17(19)15-32-22(20-11-13-36-31-20)14-21(30-32)25-27-12-10-23(29-25)28-24(33)16-37(34,35)18-7-2-1-3-8-18/h1-14H,15-16H2,(H,27,28,29,33).
What are the key properties of 2-(benzenesulfonyl)-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]acetamide?
2-(benzenesulfonyl)-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]acetamide has a molecular weight of 518.53 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]acetamide is sourced from PubChem (CID 90446217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).