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

C25H23F2N7O4S — CID 118233453

IUPACN-[1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]sulfonylcyclopropanecarboxamide
SMILESO=C(NS(=O)(=O)C1CCN(c2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2F)C1)C1CC1
InChIInChI=1S/C25H23F2N7O4S/c26-18-4-2-1-3-16(18)13-34-22(20-8-10-38-31-20)11-21(30-34)23-28-12-19(27)24(29-23)33-9-7-17(14-33)39(36,37)32-25(35)15-5-6-15/h1-4,8,10-12,15,17H,5-7,9,13-14H2,(H,32,35)
InChIKeyJGPVIAIHHSYXLR-UHFFFAOYSA-N
MW555.57 g/mol
LogP2.76
Rot. Bonds8

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

N-[1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]sulfonylcyclopropanecarboxamide (PubChem CID 118233453) has the molecular formula C25H23F2N7O4S and a molecular weight of 555.57 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]pyrrolidin-3-yl]sulfonylcyclopropanecarboxamide.

Molecular Properties

Compound NameN-[1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]sulfonylcyclopropanecarboxamide
PubChem CID118233453
Molecular FormulaC25H23F2N7O4S
Molecular Weight555.57 g/mol
Exact Mass555.15
IUPAC NameN-[1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]sulfonylcyclopropanecarboxamide
SMILESO=C(NS(=O)(=O)C1CCN(c2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2F)C1)C1CC1
InChIInChI=1S/C25H23F2N7O4S/c26-18-4-2-1-3-16(18)13-34-22(20-8-10-38-31-20)11-21(30-34)23-28-12-19(27)24(29-23)33-9-7-17(14-33)39(36,37)32-25(35)15-5-6-15/h1-4,8,10-12,15,17H,5-7,9,13-14H2,(H,32,35)
InChIKeyJGPVIAIHHSYXLR-UHFFFAOYSA-N
XLogP2.76
TPSA136.11 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.57
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]pyrrolidin-3-yl]sulfonylcyclopropanecarboxamide?
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]pyrrolidin-3-yl]sulfonylcyclopropanecarboxamide (CID 118233453) is N-[1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]sulfonylcyclopropanecarboxamide.
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]pyrrolidin-3-yl]sulfonylcyclopropanecarboxamide?
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]pyrrolidin-3-yl]sulfonylcyclopropanecarboxamide is O=C(NS(=O)(=O)C1CCN(c2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2F)C1)C1CC1.
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]pyrrolidin-3-yl]sulfonylcyclopropanecarboxamide?
The InChIKey is JGPVIAIHHSYXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N7O4S/c26-18-4-2-1-3-16(18)13-34-22(20-8-10-38-31-20)11-21(30-34)23-28-12-19(27)24(29-23)33-9-7-17(14-33)39(36,37)32-25(35)15-5-6-15/h1-4,8,10-12,15,17H,5-7,9,13-14H2,(H,32,35).
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]pyrrolidin-3-yl]sulfonylcyclopropanecarboxamide?
N-[1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]sulfonylcyclopropanecarboxamide has a molecular weight of 555.57 g/mol, XLogP of 2.76, 8 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]pyrrolidin-3-yl]sulfonylcyclopropanecarboxamide is sourced from PubChem (CID 118233453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).