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

C17H11BrF4N4O2 — CID 163371330

IUPAC2-[(4S)-6-bromo-1',1',5-trifluoro-1-oxospiro[3H-isoquinoline-4,2'-cyclopropane]-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
SMILESO=C(CN1C[C@]2(CC2(F)F)c2c(ccc(Br)c2F)C1=O)Nc1ncc(F)cn1
InChIInChI=1S/C17H11BrF4N4O2/c18-10-2-1-9-12(13(10)20)16(6-17(16,21)22)7-26(14(9)28)5-11(27)25-15-23-3-8(19)4-24-15/h1-4H,5-7H2,(H,23,24,25,27)/t16-/m1/s1
InChIKeyRSTPLLJSFUJWLN-MRXNPFEDSA-N
MW459.20 g/mol
LogP2.89
Rot. Bonds3

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

2-[(4S)-6-bromo-1',1',5-trifluoro-1-oxospiro[3H-isoquinoline-4,2'-cyclopropane]-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide (PubChem CID 163371330) has the molecular formula C17H11BrF4N4O2 and a molecular weight of 459.20 g/mol. Its IUPAC name is 2-[(4S)-6-bromo-1',1',5-trifluoro-1-oxospiro[3H-isoquinoline-4,2'-cyclopropane]-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide.

Molecular Properties

Compound Name2-[(4S)-6-bromo-1',1',5-trifluoro-1-oxospiro[3H-isoquinoline-4,2'-cyclopropane]-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
PubChem CID163371330
Molecular FormulaC17H11BrF4N4O2
Molecular Weight459.20 g/mol
Exact Mass458.00
IUPAC Name2-[(4S)-6-bromo-1',1',5-trifluoro-1-oxospiro[3H-isoquinoline-4,2'-cyclopropane]-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
SMILESO=C(CN1C[C@]2(CC2(F)F)c2c(ccc(Br)c2F)C1=O)Nc1ncc(F)cn1
InChIInChI=1S/C17H11BrF4N4O2/c18-10-2-1-9-12(13(10)20)16(6-17(16,21)22)7-26(14(9)28)5-11(27)25-15-23-3-8(19)4-24-15/h1-4H,5-7H2,(H,23,24,25,27)/t16-/m1/s1
InChIKeyRSTPLLJSFUJWLN-MRXNPFEDSA-N
XLogP2.89
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.20
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(4S)-6-bromo-1',1',5-trifluoro-1-oxospiro[3H-isoquinoline-4,2'-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-[(4S)-6-bromo-1',1',5-trifluoro-1-oxospiro[3H-isoquinoline-4,2'-cyclopropane]-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide?
The IUPAC name of 2-[(4S)-6-bromo-1',1',5-trifluoro-1-oxospiro[3H-isoquinoline-4,2'-cyclopropane]-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide (CID 163371330) is 2-[(4S)-6-bromo-1',1',5-trifluoro-1-oxospiro[3H-isoquinoline-4,2'-cyclopropane]-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide.
What is the SMILES notation for 2-[(4S)-6-bromo-1',1',5-trifluoro-1-oxospiro[3H-isoquinoline-4,2'-cyclopropane]-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide?
The canonical SMILES for 2-[(4S)-6-bromo-1',1',5-trifluoro-1-oxospiro[3H-isoquinoline-4,2'-cyclopropane]-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide is O=C(CN1C[C@]2(CC2(F)F)c2c(ccc(Br)c2F)C1=O)Nc1ncc(F)cn1.
What is the InChIKey of 2-[(4S)-6-bromo-1',1',5-trifluoro-1-oxospiro[3H-isoquinoline-4,2'-cyclopropane]-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide?
The InChIKey is RSTPLLJSFUJWLN-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H11BrF4N4O2/c18-10-2-1-9-12(13(10)20)16(6-17(16,21)22)7-26(14(9)28)5-11(27)25-15-23-3-8(19)4-24-15/h1-4H,5-7H2,(H,23,24,25,27)/t16-/m1/s1.
What are the key properties of 2-[(4S)-6-bromo-1',1',5-trifluoro-1-oxospiro[3H-isoquinoline-4,2'-cyclopropane]-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide?
2-[(4S)-6-bromo-1',1',5-trifluoro-1-oxospiro[3H-isoquinoline-4,2'-cyclopropane]-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide has a molecular weight of 459.20 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-6-bromo-1',1',5-trifluoro-1-oxospiro[3H-isoquinoline-4,2'-cyclopropane]-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide is sourced from PubChem (CID 163371330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).