6-[2-[3-[(4S)-2-amino-6-(fluoromethyl)-4-methyl-1,3-oxazin-4-yl]phenyl]acetyl]-5-cyclopropylpyridine-3-carbonitrile

C23H21FN4O2 — CID 159294961

IUPAC6-[2-[3-[(4S)-2-amino-6-(fluoromethyl)-4-methyl-1,3-oxazin-4-yl]phenyl]acetyl]-5-cyclopropylpyridine-3-carbonitrile
SMILESC[C@@]1(c2cccc(CC(=O)c3ncc(C#N)cc3C3CC3)c2)C=C(CF)OC(N)=N1
InChIInChI=1S/C23H21FN4O2/c1-23(10-18(11-24)30-22(26)28-23)17-4-2-3-14(7-17)9-20(29)21-19(16-5-6-16)8-15(12-25)13-27-21/h2-4,7-8,10,13,16H,5-6,9,11H2,1H3,(H2,26,28)/t23-/m0/s1
InChIKeyLAPCRZQPRFMNSZ-QHCPKHFHSA-N
MW404.45 g/mol
LogP3.67
Rot. Bonds6

About 6-[2-[3-[(4S)-2-amino-6-(fluoromethyl)-4-methyl-1,3-oxazin-4-yl]phenyl]acetyl]-5-cyclopropylpyridine-3-carbonitrile

6-[2-[3-[(4S)-2-amino-6-(fluoromethyl)-4-methyl-1,3-oxazin-4-yl]phenyl]acetyl]-5-cyclopropylpyridine-3-carbonitrile (PubChem CID 159294961) has the molecular formula C23H21FN4O2 and a molecular weight of 404.45 g/mol. Its IUPAC name is 6-[2-[3-[(4S)-2-amino-6-(fluoromethyl)-4-methyl-1,3-oxazin-4-yl]phenyl]acetyl]-5-cyclopropylpyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[2-[3-[(4S)-2-amino-6-(fluoromethyl)-4-methyl-1,3-oxazin-4-yl]phenyl]acetyl]-5-cyclopropylpyridine-3-carbonitrile
PubChem CID159294961
Molecular FormulaC23H21FN4O2
Molecular Weight404.45 g/mol
Exact Mass404.16
IUPAC Name6-[2-[3-[(4S)-2-amino-6-(fluoromethyl)-4-methyl-1,3-oxazin-4-yl]phenyl]acetyl]-5-cyclopropylpyridine-3-carbonitrile
SMILESC[C@@]1(c2cccc(CC(=O)c3ncc(C#N)cc3C3CC3)c2)C=C(CF)OC(N)=N1
InChIInChI=1S/C23H21FN4O2/c1-23(10-18(11-24)30-22(26)28-23)17-4-2-3-14(7-17)9-20(29)21-19(16-5-6-16)8-15(12-25)13-27-21/h2-4,7-8,10,13,16H,5-6,9,11H2,1H3,(H2,26,28)/t23-/m0/s1
InChIKeyLAPCRZQPRFMNSZ-QHCPKHFHSA-N
XLogP3.67
TPSA101.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[2-[3-[(4S)-2-amino-6-(fluoromethyl)-4-methyl-1,3-oxazin-4-yl]phenyl]acetyl]-5-cyclopropylpyridine-3-carbonitrile 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

6-[2-[3-[(4S)-2-amino-6-(fluoromethyl)-4-methyl-1,3-oxazin-4-yl]-4-fluorophenyl]acetyl]-5-(2,2-difluoroethyl)pyridine-3-carbonitrile
CID 147515009
N-[3-[(4S)-2-amino-6-(fluoromethyl)-4-methyl-1,3-oxazin-4-yl]-4-hydroxyphenyl]-5-cyano-3-(difluoromethyl)pyridine-2-carboxamide
CID 162562678
6-[2-[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]acetyl]-5-chloropyridine-3-carbonitrile
CID 158287550
6-amino-5-cyclopropylpyridine-3-carbonitrile
CID 130050388
5-amino-6-[2-[3-[(4S)-2-amino-4,6-dimethyl-1,3-oxazin-4-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile;6-[2-[3-[(4S)-2-amino-4,6-dimethyl-1,3-oxazin-4-yl]-4-fluorophenyl]acetyl]-5-chloropyridine-3-carbonitrile;6-[2-[3-[(4S)-2-amino-4,6-dimethyl-1,3-oxazin-4-yl]-4-fluorophenyl]acetyl]-5-fluoropyridine-3-carbonitrile;6-[2-[3-[(4S)-2-amino-4,6-dimethyl-1,3-oxazin-4-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile;2-[3-[(4S)-2-amino-4,6-dimethyl-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone;2-[3-[(4S)-2-amino-4,6-dimethyl-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(3,5-difluoro-2-pyridinyl)ethanone;2-[3-[(4S)-2-amino-4,6-dimethyl-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[5-(trifluoromethyl)-2-pyridinyl]ethanone
CID 161428296
2-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]phenyl]-1-(5-chloro-2-pyridinyl)ethanone
CID 58304201
5-[3-[2-(3,5-difluoro-2-pyridinyl)-2-oxoethyl]phenyl]-5-methylmorpholin-3-one
CID 58155341
5-amino-6-[2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile
CID 161202676
6-[2-[3-[(3R)-5-amino-3,6,6-tris(fluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]acetyl]-5-chloropyridine-3-carbonitrile
CID 162087791
2-amino-6-[3-[2-(3,5-dimethyl-2-pyridinyl)-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 58449206
6-[2-[3-(5-amino-3-fluoro-7-methyl-8H-1,6-naphthyridin-7-yl)-4-fluorophenyl]acetyl]pyridine-3-carbonitrile
CID 157480528
6-[2-[3-[(4S,5R,6S)-2-amino-4,5-dimethyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile
CID 162100714

Frequently Asked Questions

What is the IUPAC name of 6-[2-[3-[(4S)-2-amino-6-(fluoromethyl)-4-methyl-1,3-oxazin-4-yl]phenyl]acetyl]-5-cyclopropylpyridine-3-carbonitrile?
The IUPAC name of 6-[2-[3-[(4S)-2-amino-6-(fluoromethyl)-4-methyl-1,3-oxazin-4-yl]phenyl]acetyl]-5-cyclopropylpyridine-3-carbonitrile (CID 159294961) is 6-[2-[3-[(4S)-2-amino-6-(fluoromethyl)-4-methyl-1,3-oxazin-4-yl]phenyl]acetyl]-5-cyclopropylpyridine-3-carbonitrile.
What is the SMILES notation for 6-[2-[3-[(4S)-2-amino-6-(fluoromethyl)-4-methyl-1,3-oxazin-4-yl]phenyl]acetyl]-5-cyclopropylpyridine-3-carbonitrile?
The canonical SMILES for 6-[2-[3-[(4S)-2-amino-6-(fluoromethyl)-4-methyl-1,3-oxazin-4-yl]phenyl]acetyl]-5-cyclopropylpyridine-3-carbonitrile is C[C@@]1(c2cccc(CC(=O)c3ncc(C#N)cc3C3CC3)c2)C=C(CF)OC(N)=N1.
What is the InChIKey of 6-[2-[3-[(4S)-2-amino-6-(fluoromethyl)-4-methyl-1,3-oxazin-4-yl]phenyl]acetyl]-5-cyclopropylpyridine-3-carbonitrile?
The InChIKey is LAPCRZQPRFMNSZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H21FN4O2/c1-23(10-18(11-24)30-22(26)28-23)17-4-2-3-14(7-17)9-20(29)21-19(16-5-6-16)8-15(12-25)13-27-21/h2-4,7-8,10,13,16H,5-6,9,11H2,1H3,(H2,26,28)/t23-/m0/s1.
What are the key properties of 6-[2-[3-[(4S)-2-amino-6-(fluoromethyl)-4-methyl-1,3-oxazin-4-yl]phenyl]acetyl]-5-cyclopropylpyridine-3-carbonitrile?
6-[2-[3-[(4S)-2-amino-6-(fluoromethyl)-4-methyl-1,3-oxazin-4-yl]phenyl]acetyl]-5-cyclopropylpyridine-3-carbonitrile has a molecular weight of 404.45 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[3-[(4S)-2-amino-6-(fluoromethyl)-4-methyl-1,3-oxazin-4-yl]phenyl]acetyl]-5-cyclopropylpyridine-3-carbonitrile is sourced from PubChem (CID 159294961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).