2-(6-bromo-1-sulfinylspiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(5-fluoropyrimidin-2-yl)acetamide

C17H14BrFN4O2S — CID 175442883

IUPAC2-(6-bromo-1-sulfinylspiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(5-fluoropyrimidin-2-yl)acetamide
SMILESO=S=C1c2ccc(Br)cc2C2(CC2)CN1CC(=O)Nc1ncc(F)cn1
InChIInChI=1S/C17H14BrFN4O2S/c18-10-1-2-12-13(5-10)17(3-4-17)9-23(15(12)26-25)8-14(24)22-16-20-6-11(19)7-21-16/h1-2,5-7H,3-4,8-9H2,(H,20,21,22,24)
InChIKeyWICXJMBAHNJBGY-UHFFFAOYSA-N
MW437.29 g/mol
LogP2.06
Rot. Bonds3

About 2-(6-bromo-1-sulfinylspiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(5-fluoropyrimidin-2-yl)acetamide

2-(6-bromo-1-sulfinylspiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(5-fluoropyrimidin-2-yl)acetamide (PubChem CID 175442883) has the molecular formula C17H14BrFN4O2S and a molecular weight of 437.29 g/mol. Its IUPAC name is 2-(6-bromo-1-sulfinylspiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(5-fluoropyrimidin-2-yl)acetamide.

Molecular Properties

Compound Name2-(6-bromo-1-sulfinylspiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(5-fluoropyrimidin-2-yl)acetamide
PubChem CID175442883
Molecular FormulaC17H14BrFN4O2S
Molecular Weight437.29 g/mol
Exact Mass436.00
IUPAC Name2-(6-bromo-1-sulfinylspiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(5-fluoropyrimidin-2-yl)acetamide
SMILESO=S=C1c2ccc(Br)cc2C2(CC2)CN1CC(=O)Nc1ncc(F)cn1
InChIInChI=1S/C17H14BrFN4O2S/c18-10-1-2-12-13(5-10)17(3-4-17)9-23(15(12)26-25)8-14(24)22-16-20-6-11(19)7-21-16/h1-2,5-7H,3-4,8-9H2,(H,20,21,22,24)
InChIKeyWICXJMBAHNJBGY-UHFFFAOYSA-N
XLogP2.06
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.29
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-1-sulfinylspiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(5-fluoropyrimidin-2-yl)acetamide?
The IUPAC name of 2-(6-bromo-1-sulfinylspiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(5-fluoropyrimidin-2-yl)acetamide (CID 175442883) is 2-(6-bromo-1-sulfinylspiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(5-fluoropyrimidin-2-yl)acetamide.
What is the SMILES notation for 2-(6-bromo-1-sulfinylspiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(5-fluoropyrimidin-2-yl)acetamide?
The canonical SMILES for 2-(6-bromo-1-sulfinylspiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(5-fluoropyrimidin-2-yl)acetamide is O=S=C1c2ccc(Br)cc2C2(CC2)CN1CC(=O)Nc1ncc(F)cn1.
What is the InChIKey of 2-(6-bromo-1-sulfinylspiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(5-fluoropyrimidin-2-yl)acetamide?
The InChIKey is WICXJMBAHNJBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrFN4O2S/c18-10-1-2-12-13(5-10)17(3-4-17)9-23(15(12)26-25)8-14(24)22-16-20-6-11(19)7-21-16/h1-2,5-7H,3-4,8-9H2,(H,20,21,22,24).
What are the key properties of 2-(6-bromo-1-sulfinylspiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(5-fluoropyrimidin-2-yl)acetamide?
2-(6-bromo-1-sulfinylspiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(5-fluoropyrimidin-2-yl)acetamide has a molecular weight of 437.29 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-1-sulfinylspiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(5-fluoropyrimidin-2-yl)acetamide is sourced from PubChem (CID 175442883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).