N-[1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]sulfonylacetamide

C24H23F2N7O4S — CID 90445891

IUPACN-[1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]sulfonylacetamide
SMILESCC(=O)NS(=O)(=O)C1CCN(c2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2F)CC1
InChIInChI=1S/C24H23F2N7O4S/c1-15(34)31-38(35,36)17-6-9-32(10-7-17)24-19(26)13-27-23(28-24)21-12-22(20-8-11-37-30-20)33(29-21)14-16-4-2-3-5-18(16)25/h2-5,8,11-13,17H,6-7,9-10,14H2,1H3,(H,31,34)
InChIKeyAWYMBDFRWMRWQR-UHFFFAOYSA-N
MW543.56 g/mol
LogP2.76
Rot. Bonds7

About N-[1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]sulfonylacetamide

N-[1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]sulfonylacetamide (PubChem CID 90445891) has the molecular formula C24H23F2N7O4S and a molecular weight of 543.56 g/mol. Its IUPAC name is N-[1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]sulfonylacetamide.

Molecular Properties

Compound NameN-[1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]sulfonylacetamide
PubChem CID90445891
Molecular FormulaC24H23F2N7O4S
Molecular Weight543.56 g/mol
Exact Mass543.15
IUPAC NameN-[1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]sulfonylacetamide
SMILESCC(=O)NS(=O)(=O)C1CCN(c2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2F)CC1
InChIInChI=1S/C24H23F2N7O4S/c1-15(34)31-38(35,36)17-6-9-32(10-7-17)24-19(26)13-27-23(28-24)21-12-22(20-8-11-37-30-20)33(29-21)14-16-4-2-3-5-18(16)25/h2-5,8,11-13,17H,6-7,9-10,14H2,1H3,(H,31,34)
InChIKeyAWYMBDFRWMRWQR-UHFFFAOYSA-N
XLogP2.76
TPSA136.11 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.56
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]sulfonylacetamide?
The IUPAC name of N-[1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]sulfonylacetamide (CID 90445891) is N-[1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]sulfonylacetamide.
What is the SMILES notation for N-[1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]sulfonylacetamide?
The canonical SMILES for N-[1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]sulfonylacetamide is CC(=O)NS(=O)(=O)C1CCN(c2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2F)CC1.
What is the InChIKey of N-[1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]sulfonylacetamide?
The InChIKey is AWYMBDFRWMRWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N7O4S/c1-15(34)31-38(35,36)17-6-9-32(10-7-17)24-19(26)13-27-23(28-24)21-12-22(20-8-11-37-30-20)33(29-21)14-16-4-2-3-5-18(16)25/h2-5,8,11-13,17H,6-7,9-10,14H2,1H3,(H,31,34).
What are the key properties of N-[1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]sulfonylacetamide?
N-[1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]sulfonylacetamide has a molecular weight of 543.56 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]sulfonylacetamide is sourced from PubChem (CID 90445891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).