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

C26H25F2N7O4S — CID 90446453

IUPACN-[1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]sulfonylcyclopropanecarboxamide
SMILESO=C(NS(=O)(=O)C1CCN(c2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2F)CC1)C1CC1
InChIInChI=1S/C26H25F2N7O4S/c27-19-4-2-1-3-17(19)15-35-23(21-9-12-39-32-21)13-22(31-35)24-29-14-20(28)25(30-24)34-10-7-18(8-11-34)40(37,38)33-26(36)16-5-6-16/h1-4,9,12-14,16,18H,5-8,10-11,15H2,(H,33,36)
InChIKeySCGHFMGAHSWEHG-UHFFFAOYSA-N
MW569.59 g/mol
LogP3.15
Rot. Bonds8

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]sulfonylcyclopropanecarboxamide

N-[1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]sulfonylcyclopropanecarboxamide (PubChem CID 90446453) has the molecular formula C26H25F2N7O4S and a molecular weight of 569.59 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]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]piperidin-4-yl]sulfonylcyclopropanecarboxamide
PubChem CID90446453
Molecular FormulaC26H25F2N7O4S
Molecular Weight569.59 g/mol
Exact Mass569.17
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]sulfonylcyclopropanecarboxamide
SMILESO=C(NS(=O)(=O)C1CCN(c2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2F)CC1)C1CC1
InChIInChI=1S/C26H25F2N7O4S/c27-19-4-2-1-3-17(19)15-35-23(21-9-12-39-32-21)13-22(31-35)24-29-14-20(28)25(30-24)34-10-7-18(8-11-34)40(37,38)33-26(36)16-5-6-16/h1-4,9,12-14,16,18H,5-8,10-11,15H2,(H,33,36)
InChIKeySCGHFMGAHSWEHG-UHFFFAOYSA-N
XLogP3.15
TPSA136.11 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.59
LogP ≤ 53.15
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]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]piperidin-4-yl]sulfonylcyclopropanecarboxamide (CID 90446453) 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]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]piperidin-4-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]piperidin-4-yl]sulfonylcyclopropanecarboxamide is O=C(NS(=O)(=O)C1CCN(c2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2F)CC1)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]piperidin-4-yl]sulfonylcyclopropanecarboxamide?
The InChIKey is SCGHFMGAHSWEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N7O4S/c27-19-4-2-1-3-17(19)15-35-23(21-9-12-39-32-21)13-22(31-35)24-29-14-20(28)25(30-24)34-10-7-18(8-11-34)40(37,38)33-26(36)16-5-6-16/h1-4,9,12-14,16,18H,5-8,10-11,15H2,(H,33,36).
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]sulfonylcyclopropanecarboxamide?
N-[1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]sulfonylcyclopropanecarboxamide has a molecular weight of 569.59 g/mol, XLogP of 3.15, 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]piperidin-4-yl]sulfonylcyclopropanecarboxamide is sourced from PubChem (CID 90446453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).