2-[(2'S)-6-bromo-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-([1,2,4]triazolo[1,5-a]pyridin-2-yl)acetamide

C19H15BrFN5O2 — CID 163372053

IUPAC2-[(2'S)-6-bromo-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-([1,2,4]triazolo[1,5-a]pyridin-2-yl)acetamide
SMILESO=C(CN1CC2(C[C@@H]2F)c2cc(Br)ccc2C1=O)Nc1nc2ccccn2n1
InChIInChI=1S/C19H15BrFN5O2/c20-11-4-5-12-13(7-11)19(8-14(19)21)10-25(17(12)28)9-16(27)23-18-22-15-3-1-2-6-26(15)24-18/h1-7,14H,8-10H2,(H,23,24,27)/t14-,19?/m0/s1
InChIKeyPGMXMRMRPDDATC-KTQQKIMGSA-N
MW444.26 g/mol
LogP2.57
Rot. Bonds3

About 2-[(2'S)-6-bromo-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-([1,2,4]triazolo[1,5-a]pyridin-2-yl)acetamide

2-[(2'S)-6-bromo-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-([1,2,4]triazolo[1,5-a]pyridin-2-yl)acetamide (PubChem CID 163372053) has the molecular formula C19H15BrFN5O2 and a molecular weight of 444.26 g/mol. Its IUPAC name is 2-[(2'S)-6-bromo-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-([1,2,4]triazolo[1,5-a]pyridin-2-yl)acetamide.

Molecular Properties

Compound Name2-[(2'S)-6-bromo-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-([1,2,4]triazolo[1,5-a]pyridin-2-yl)acetamide
PubChem CID163372053
Molecular FormulaC19H15BrFN5O2
Molecular Weight444.26 g/mol
Exact Mass443.04
IUPAC Name2-[(2'S)-6-bromo-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-([1,2,4]triazolo[1,5-a]pyridin-2-yl)acetamide
SMILESO=C(CN1CC2(C[C@@H]2F)c2cc(Br)ccc2C1=O)Nc1nc2ccccn2n1
InChIInChI=1S/C19H15BrFN5O2/c20-11-4-5-12-13(7-11)19(8-14(19)21)10-25(17(12)28)9-16(27)23-18-22-15-3-1-2-6-26(15)24-18/h1-7,14H,8-10H2,(H,23,24,27)/t14-,19?/m0/s1
InChIKeyPGMXMRMRPDDATC-KTQQKIMGSA-N
XLogP2.57
TPSA79.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.26
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(2'S)-6-bromo-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-([1,2,4]triazolo[1,5-a]pyridin-2-yl)acetamide with MolForge

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Related Compounds

2-[(2'S,4S)-6-bromo-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)acetamide
CID 176795411
2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(6-methoxy-[1,2,4]triazolo[1,5-a]pyridin-2-yl)acetamide
CID 163371086
ethane;2-[(2'R,4S)-2'-fluoro-6-methyl-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-pyrimidin-2-ylacetamide;molecular hydrogen
CID 163371288
tert-butyl 2-[(2'S)-6-bromo-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetate
CID 166106239
N-(5-chloropyrimidin-2-yl)-2-[(2'S,4S)-6-cyclopropyl-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetamide
CID 163371847
2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-pyrimidin-2-ylacetamide
CID 163371396
2-[(2'R,4R)-6-cyclopropyl-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-(5-isocyanopyrimidin-2-yl)acetamide
CID 170542173
2-[(2'R,4S)-6-bromo-2',5-difluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-pyrimidin-2-ylacetamide
CID 163371966
2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(5-fluoropyrimidin-2-yl)acetamide
CID 163371837
2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(2-methylimidazo[1,2-b]pyridazin-6-yl)acetamide
CID 163370957
2-[(2'R,4R)-2'-fluoro-6-iodo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-[(3-hydroxy-3-methylcyclobutyl)methyl]acetamide
CID 166106392
2-[6-bromo-4-[3-(2,2-difluoroethyl)cyclobutyl]oxy-1-oxophthalazin-2-yl]-N-([1,2,4]triazolo[1,5-a]pyridin-2-yl)acetamide
CID 169151587

Frequently Asked Questions

What is the IUPAC name of 2-[(2'S)-6-bromo-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-([1,2,4]triazolo[1,5-a]pyridin-2-yl)acetamide?
The IUPAC name of 2-[(2'S)-6-bromo-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-([1,2,4]triazolo[1,5-a]pyridin-2-yl)acetamide (CID 163372053) is 2-[(2'S)-6-bromo-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-([1,2,4]triazolo[1,5-a]pyridin-2-yl)acetamide.
What is the SMILES notation for 2-[(2'S)-6-bromo-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-([1,2,4]triazolo[1,5-a]pyridin-2-yl)acetamide?
The canonical SMILES for 2-[(2'S)-6-bromo-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-([1,2,4]triazolo[1,5-a]pyridin-2-yl)acetamide is O=C(CN1CC2(C[C@@H]2F)c2cc(Br)ccc2C1=O)Nc1nc2ccccn2n1.
What is the InChIKey of 2-[(2'S)-6-bromo-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-([1,2,4]triazolo[1,5-a]pyridin-2-yl)acetamide?
The InChIKey is PGMXMRMRPDDATC-KTQQKIMGSA-N. The full InChI is InChI=1S/C19H15BrFN5O2/c20-11-4-5-12-13(7-11)19(8-14(19)21)10-25(17(12)28)9-16(27)23-18-22-15-3-1-2-6-26(15)24-18/h1-7,14H,8-10H2,(H,23,24,27)/t14-,19?/m0/s1.
What are the key properties of 2-[(2'S)-6-bromo-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-([1,2,4]triazolo[1,5-a]pyridin-2-yl)acetamide?
2-[(2'S)-6-bromo-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-([1,2,4]triazolo[1,5-a]pyridin-2-yl)acetamide has a molecular weight of 444.26 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2'S)-6-bromo-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-([1,2,4]triazolo[1,5-a]pyridin-2-yl)acetamide is sourced from PubChem (CID 163372053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).