2-[(2'R,4S)-6-bromo-2',5-difluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-pyrimidin-2-ylacetamide

C17H13BrF2N4O2 — CID 163371966

IUPAC2-[(2'R,4S)-6-bromo-2',5-difluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-pyrimidin-2-ylacetamide
SMILESO=C(CN1C[C@]2(C[C@H]2F)c2c(ccc(Br)c2F)C1=O)Nc1ncccn1
InChIInChI=1S/C17H13BrF2N4O2/c18-10-3-2-9-13(14(10)20)17(6-11(17)19)8-24(15(9)26)7-12(25)23-16-21-4-1-5-22-16/h1-5,11H,6-8H2,(H,21,22,23,25)/t11-,17+/m1/s1
InChIKeyWHFXTKOYHRICFP-DIFFPNOSSA-N
MW423.22 g/mol
LogP2.45
Rot. Bonds3

About 2-[(2'R,4S)-6-bromo-2',5-difluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-pyrimidin-2-ylacetamide

2-[(2'R,4S)-6-bromo-2',5-difluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-pyrimidin-2-ylacetamide (PubChem CID 163371966) has the molecular formula C17H13BrF2N4O2 and a molecular weight of 423.22 g/mol. Its IUPAC name is 2-[(2'R,4S)-6-bromo-2',5-difluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-pyrimidin-2-ylacetamide.

Molecular Properties

Compound Name2-[(2'R,4S)-6-bromo-2',5-difluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-pyrimidin-2-ylacetamide
PubChem CID163371966
Molecular FormulaC17H13BrF2N4O2
Molecular Weight423.22 g/mol
Exact Mass422.02
IUPAC Name2-[(2'R,4S)-6-bromo-2',5-difluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-pyrimidin-2-ylacetamide
SMILESO=C(CN1C[C@]2(C[C@H]2F)c2c(ccc(Br)c2F)C1=O)Nc1ncccn1
InChIInChI=1S/C17H13BrF2N4O2/c18-10-3-2-9-13(14(10)20)17(6-11(17)19)8-24(15(9)26)7-12(25)23-16-21-4-1-5-22-16/h1-5,11H,6-8H2,(H,21,22,23,25)/t11-,17+/m1/s1
InChIKeyWHFXTKOYHRICFP-DIFFPNOSSA-N
XLogP2.45
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.22
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2'R,4S)-6-bromo-2',5-difluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-pyrimidin-2-ylacetamide?
The IUPAC name of 2-[(2'R,4S)-6-bromo-2',5-difluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-pyrimidin-2-ylacetamide (CID 163371966) is 2-[(2'R,4S)-6-bromo-2',5-difluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-pyrimidin-2-ylacetamide.
What is the SMILES notation for 2-[(2'R,4S)-6-bromo-2',5-difluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-pyrimidin-2-ylacetamide?
The canonical SMILES for 2-[(2'R,4S)-6-bromo-2',5-difluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-pyrimidin-2-ylacetamide is O=C(CN1C[C@]2(C[C@H]2F)c2c(ccc(Br)c2F)C1=O)Nc1ncccn1.
What is the InChIKey of 2-[(2'R,4S)-6-bromo-2',5-difluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-pyrimidin-2-ylacetamide?
The InChIKey is WHFXTKOYHRICFP-DIFFPNOSSA-N. The full InChI is InChI=1S/C17H13BrF2N4O2/c18-10-3-2-9-13(14(10)20)17(6-11(17)19)8-24(15(9)26)7-12(25)23-16-21-4-1-5-22-16/h1-5,11H,6-8H2,(H,21,22,23,25)/t11-,17+/m1/s1.
What are the key properties of 2-[(2'R,4S)-6-bromo-2',5-difluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-pyrimidin-2-ylacetamide?
2-[(2'R,4S)-6-bromo-2',5-difluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-pyrimidin-2-ylacetamide has a molecular weight of 423.22 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2'R,4S)-6-bromo-2',5-difluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-pyrimidin-2-ylacetamide is sourced from PubChem (CID 163371966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).