N-(5-chloropyrimidin-2-yl)-2-[(2'S,4S)-6-cyclopropyl-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetamide

C20H18ClFN4O2 — CID 163371847

IUPACN-(5-chloropyrimidin-2-yl)-2-[(2'S,4S)-6-cyclopropyl-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetamide
SMILESO=C(CN1C[C@]2(C[C@@H]2F)c2cc(C3CC3)ccc2C1=O)Nc1ncc(Cl)cn1
InChIInChI=1S/C20H18ClFN4O2/c21-13-7-23-19(24-8-13)25-17(27)9-26-10-20(6-16(20)22)15-5-12(11-1-2-11)3-4-14(15)18(26)28/h3-5,7-8,11,16H,1-2,6,9-10H2,(H,23,24,25,27)/t16-,20+/m0/s1
InChIKeyPFHVNUQEWDGFIX-OXJNMPFZSA-N
MW400.84 g/mol
LogP3.08
Rot. Bonds4

About N-(5-chloropyrimidin-2-yl)-2-[(2'S,4S)-6-cyclopropyl-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetamide

N-(5-chloropyrimidin-2-yl)-2-[(2'S,4S)-6-cyclopropyl-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetamide (PubChem CID 163371847) has the molecular formula C20H18ClFN4O2 and a molecular weight of 400.84 g/mol. Its IUPAC name is N-(5-chloropyrimidin-2-yl)-2-[(2'S,4S)-6-cyclopropyl-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetamide.

Molecular Properties

Compound NameN-(5-chloropyrimidin-2-yl)-2-[(2'S,4S)-6-cyclopropyl-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetamide
PubChem CID163371847
Molecular FormulaC20H18ClFN4O2
Molecular Weight400.84 g/mol
Exact Mass400.11
IUPAC NameN-(5-chloropyrimidin-2-yl)-2-[(2'S,4S)-6-cyclopropyl-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetamide
SMILESO=C(CN1C[C@]2(C[C@@H]2F)c2cc(C3CC3)ccc2C1=O)Nc1ncc(Cl)cn1
InChIInChI=1S/C20H18ClFN4O2/c21-13-7-23-19(24-8-13)25-17(27)9-26-10-20(6-16(20)22)15-5-12(11-1-2-11)3-4-14(15)18(26)28/h3-5,7-8,11,16H,1-2,6,9-10H2,(H,23,24,25,27)/t16-,20+/m0/s1
InChIKeyPFHVNUQEWDGFIX-OXJNMPFZSA-N
XLogP3.08
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.84
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
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
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-[(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
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-(4-bromo-8-oxo-9-azatricyclo[8.1.1.02,7]dodeca-2(7),3,5-trien-9-yl)-N-(5-chloropyrimidin-2-yl)acetamide
CID 172622848
2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(5-fluoropyrimidin-2-yl)acetamide
CID 163371837
2-[(2'S,4S)-2'-fluoro-6-(1-fluorocyclopropyl)-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-(3-hydroxy-3-methylcyclobutyl)acetamide
CID 169212157
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-[(2'R,4R)-2'-fluoro-6-(1-fluorocyclopropyl)-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-(3-hydroxy-3-methylcyclobutyl)acetamide
CID 169212081
N-(5-chloropyrimidin-2-yl)-2-(6-methyl-1-oxo-3,4-dihydroisoquinolin-2-yl)acetamide;ethane
CID 169212369

Frequently Asked Questions

What is the IUPAC name of N-(5-chloropyrimidin-2-yl)-2-[(2'S,4S)-6-cyclopropyl-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetamide?
The IUPAC name of 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) is N-(5-chloropyrimidin-2-yl)-2-[(2'S,4S)-6-cyclopropyl-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetamide.
What is the SMILES notation for N-(5-chloropyrimidin-2-yl)-2-[(2'S,4S)-6-cyclopropyl-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetamide?
The canonical SMILES for N-(5-chloropyrimidin-2-yl)-2-[(2'S,4S)-6-cyclopropyl-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetamide is O=C(CN1C[C@]2(C[C@@H]2F)c2cc(C3CC3)ccc2C1=O)Nc1ncc(Cl)cn1.
What is the InChIKey of N-(5-chloropyrimidin-2-yl)-2-[(2'S,4S)-6-cyclopropyl-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetamide?
The InChIKey is PFHVNUQEWDGFIX-OXJNMPFZSA-N. The full InChI is InChI=1S/C20H18ClFN4O2/c21-13-7-23-19(24-8-13)25-17(27)9-26-10-20(6-16(20)22)15-5-12(11-1-2-11)3-4-14(15)18(26)28/h3-5,7-8,11,16H,1-2,6,9-10H2,(H,23,24,25,27)/t16-,20+/m0/s1.
What are the key properties of N-(5-chloropyrimidin-2-yl)-2-[(2'S,4S)-6-cyclopropyl-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetamide?
N-(5-chloropyrimidin-2-yl)-2-[(2'S,4S)-6-cyclopropyl-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetamide has a molecular weight of 400.84 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloropyrimidin-2-yl)-2-[(2'S,4S)-6-cyclopropyl-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetamide is sourced from PubChem (CID 163371847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).