2-[(2'R,4R)-6-chloro-2',5-difluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide

C17H12ClF3N4O2 — CID 163371681

IUPAC2-[(2'R,4R)-6-chloro-2',5-difluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
SMILESO=C(CN1C[C@@]2(C[C@H]2F)c2c(ccc(Cl)c2F)C1=O)Nc1ncc(F)cn1
InChIInChI=1S/C17H12ClF3N4O2/c18-10-2-1-9-13(14(10)21)17(3-11(17)20)7-25(15(9)27)6-12(26)24-16-22-4-8(19)5-23-16/h1-2,4-5,11H,3,6-7H2,(H,22,23,24,26)/t11-,17-/m1/s1
InChIKeyDYCXTOQWMLNKCB-PIGZYNQJSA-N
MW396.76 g/mol
LogP2.48
Rot. Bonds3

About 2-[(2'R,4R)-6-chloro-2',5-difluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide

2-[(2'R,4R)-6-chloro-2',5-difluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide (PubChem CID 163371681) has the molecular formula C17H12ClF3N4O2 and a molecular weight of 396.76 g/mol. Its IUPAC name is 2-[(2'R,4R)-6-chloro-2',5-difluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide.

Molecular Properties

Compound Name2-[(2'R,4R)-6-chloro-2',5-difluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
PubChem CID163371681
Molecular FormulaC17H12ClF3N4O2
Molecular Weight396.76 g/mol
Exact Mass396.06
IUPAC Name2-[(2'R,4R)-6-chloro-2',5-difluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
SMILESO=C(CN1C[C@@]2(C[C@H]2F)c2c(ccc(Cl)c2F)C1=O)Nc1ncc(F)cn1
InChIInChI=1S/C17H12ClF3N4O2/c18-10-2-1-9-13(14(10)21)17(3-11(17)20)7-25(15(9)27)6-12(26)24-16-22-4-8(19)5-23-16/h1-2,4-5,11H,3,6-7H2,(H,22,23,24,26)/t11-,17-/m1/s1
InChIKeyDYCXTOQWMLNKCB-PIGZYNQJSA-N
XLogP2.48
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.76
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(2'R,4R)-6-chloro-2',5-difluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2'R,4R)-6-chloro-2',5-difluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide?
The IUPAC name of 2-[(2'R,4R)-6-chloro-2',5-difluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide (CID 163371681) is 2-[(2'R,4R)-6-chloro-2',5-difluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide.
What is the SMILES notation for 2-[(2'R,4R)-6-chloro-2',5-difluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide?
The canonical SMILES for 2-[(2'R,4R)-6-chloro-2',5-difluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide is O=C(CN1C[C@@]2(C[C@H]2F)c2c(ccc(Cl)c2F)C1=O)Nc1ncc(F)cn1.
What is the InChIKey of 2-[(2'R,4R)-6-chloro-2',5-difluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide?
The InChIKey is DYCXTOQWMLNKCB-PIGZYNQJSA-N. The full InChI is InChI=1S/C17H12ClF3N4O2/c18-10-2-1-9-13(14(10)21)17(3-11(17)20)7-25(15(9)27)6-12(26)24-16-22-4-8(19)5-23-16/h1-2,4-5,11H,3,6-7H2,(H,22,23,24,26)/t11-,17-/m1/s1.
What are the key properties of 2-[(2'R,4R)-6-chloro-2',5-difluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide?
2-[(2'R,4R)-6-chloro-2',5-difluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide has a molecular weight of 396.76 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2'R,4R)-6-chloro-2',5-difluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide is sourced from PubChem (CID 163371681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).