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

C18H14FN5O2 — CID 163371391

IUPAC2-(6-cyano-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(5-fluoropyrimidin-2-yl)acetamide
SMILESN#Cc1ccc2c(c1)C1(CC1)CN(CC(=O)Nc1ncc(F)cn1)C2=O
InChIInChI=1S/C18H14FN5O2/c19-12-7-21-17(22-8-12)23-15(25)9-24-10-18(3-4-18)14-5-11(6-20)1-2-13(14)16(24)26/h1-2,5,7-8H,3-4,9-10H2,(H,21,22,23,25)
InChIKeyQDKBEQVXNNUGGQ-UHFFFAOYSA-N
MW351.34 g/mol
LogP1.61
Rot. Bonds3

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

2-(6-cyano-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(5-fluoropyrimidin-2-yl)acetamide (PubChem CID 163371391) has the molecular formula C18H14FN5O2 and a molecular weight of 351.34 g/mol. Its IUPAC name is 2-(6-cyano-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(5-fluoropyrimidin-2-yl)acetamide.

Molecular Properties

Compound Name2-(6-cyano-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(5-fluoropyrimidin-2-yl)acetamide
PubChem CID163371391
Molecular FormulaC18H14FN5O2
Molecular Weight351.34 g/mol
Exact Mass351.11
IUPAC Name2-(6-cyano-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(5-fluoropyrimidin-2-yl)acetamide
SMILESN#Cc1ccc2c(c1)C1(CC1)CN(CC(=O)Nc1ncc(F)cn1)C2=O
InChIInChI=1S/C18H14FN5O2/c19-12-7-21-17(22-8-12)23-15(25)9-24-10-18(3-4-18)14-5-11(6-20)1-2-13(14)16(24)26/h1-2,5,7-8H,3-4,9-10H2,(H,21,22,23,25)
InChIKeyQDKBEQVXNNUGGQ-UHFFFAOYSA-N
XLogP1.61
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.34
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(4-Pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]benzonitrile
CID 15951469
4-tert-butyl-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide
CID 2477746
4-((S)-3-((S)-3-cyclopropyl-3-(2-methylpyrimidin-S-yl)propanamido)-2-(dimethylamino)propyl)-2-fluoro-3-methylbenzamide
CID 165405130
4-((S)-2-(dimethylamino)-3-((R)-3-(2-methylpyrimidin-5-yl)-3-(1-(trifluoromethyl)cyclopropyl)propanamido)propyl)-N,3-dimethylbenzamide
CID 166025583
4-pyrimidin-2-yl-3-[(6S)-6-[[[5-(trifluoromethyl)pyridin-2-yl]amino]methyl]-5-azaspiro[2.4]heptane-5-carbonyl]benzonitrile
CID 71602477
2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(5-fluoropyrimidin-2-yl)acetamide
CID 163371837
2-(6'-bromo-5'-fluoro-1',3'-dioxospiro[cyclopropane-1,4'-isoquinoline]-2'-yl)-N-(5-chloropyrimidin-2-yl)acetamide
CID 166480278
3-[(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidine-1-carbonyl]-4-(4-fluorophenyl)benzonitrile
CID 138624275
3-[(1S)-1-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-methylisoquinolin-1-one
CID 58008579
US10519118, Example 86
CID 122460412
US10519118, Example 32
CID 122460621
US10894788, Example 130
CID 149673486

Frequently Asked Questions

What is the IUPAC name of 2-(6-cyano-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(5-fluoropyrimidin-2-yl)acetamide?
The IUPAC name of 2-(6-cyano-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(5-fluoropyrimidin-2-yl)acetamide (CID 163371391) is 2-(6-cyano-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(5-fluoropyrimidin-2-yl)acetamide.
What is the SMILES notation for 2-(6-cyano-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(5-fluoropyrimidin-2-yl)acetamide?
The canonical SMILES for 2-(6-cyano-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(5-fluoropyrimidin-2-yl)acetamide is N#Cc1ccc2c(c1)C1(CC1)CN(CC(=O)Nc1ncc(F)cn1)C2=O.
What is the InChIKey of 2-(6-cyano-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(5-fluoropyrimidin-2-yl)acetamide?
The InChIKey is QDKBEQVXNNUGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN5O2/c19-12-7-21-17(22-8-12)23-15(25)9-24-10-18(3-4-18)14-5-11(6-20)1-2-13(14)16(24)26/h1-2,5,7-8H,3-4,9-10H2,(H,21,22,23,25).
What are the key properties of 2-(6-cyano-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(5-fluoropyrimidin-2-yl)acetamide?
2-(6-cyano-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(5-fluoropyrimidin-2-yl)acetamide has a molecular weight of 351.34 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-cyano-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(5-fluoropyrimidin-2-yl)acetamide is sourced from PubChem (CID 163371391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).