N-[3-[(4R,5R,6R)-2-amino-6-ethyl-5-fluoro-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide

C21H21F2N5OS — CID 126693378

IUPACN-[3-[(4R,5R,6R)-2-amino-6-ethyl-5-fluoro-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide
SMILESCC[C@H]1SC(N)=N[C@](C)(c2cc(NC(=O)c3ncc(C#N)cc3C)ccc2F)[C@H]1F
InChIInChI=1S/C21H21F2N5OS/c1-4-16-18(23)21(3,28-20(25)30-16)14-8-13(5-6-15(14)22)27-19(29)17-11(2)7-12(9-24)10-26-17/h5-8,10,16,18H,4H2,1-3H3,(H2,25,28)(H,27,29)/t16-,18+,21-/m1/s1
InChIKeyOWTFCDOSJVUAKQ-PLMTUMEDSA-N
MW429.50 g/mol
LogP4.05
Rot. Bonds4

About N-[3-[(4R,5R,6R)-2-amino-6-ethyl-5-fluoro-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide

N-[3-[(4R,5R,6R)-2-amino-6-ethyl-5-fluoro-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide (PubChem CID 126693378) has the molecular formula C21H21F2N5OS and a molecular weight of 429.50 g/mol. Its IUPAC name is N-[3-[(4R,5R,6R)-2-amino-6-ethyl-5-fluoro-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(4R,5R,6R)-2-amino-6-ethyl-5-fluoro-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide
PubChem CID126693378
Molecular FormulaC21H21F2N5OS
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC NameN-[3-[(4R,5R,6R)-2-amino-6-ethyl-5-fluoro-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide
SMILESCC[C@H]1SC(N)=N[C@](C)(c2cc(NC(=O)c3ncc(C#N)cc3C)ccc2F)[C@H]1F
InChIInChI=1S/C21H21F2N5OS/c1-4-16-18(23)21(3,28-20(25)30-16)14-8-13(5-6-15(14)22)27-19(29)17-11(2)7-12(9-24)10-26-17/h5-8,10,16,18H,4H2,1-3H3,(H2,25,28)(H,27,29)/t16-,18+,21-/m1/s1
InChIKeyOWTFCDOSJVUAKQ-PLMTUMEDSA-N
XLogP4.05
TPSA104.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[3-[(4R,5R,6R)-2-amino-6-ethyl-5-fluoro-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide with MolForge

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Related Compounds

N-[3-[(4R,5R,6R)-2-amino-5-fluoro-4,6-dimethyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide
CID 118440913
N-[3-[(2R,3S,5R)-6-amino-3,5-difluoro-2,5-dimethyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide
CID 162768806
N-[3-[3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.2.0]oct-3-en-5-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide
CID 123334123
N-[3-[(1R,6S,7S)-4-amino-6-(difluoromethyl)-3-oxa-2,5-diazabicyclo[5.1.0]oct-4-en-6-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide
CID 126755017
6-[2-[3-[(4R,5R,6R)-2-amino-5-fluoro-6-(methoxymethyl)-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile
CID 160722788
N-[(2R)-4-amino-2,5-dimethyl-6,6-dioxo-6λ6-thia-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraen-14-yl]-5-cyano-3-methylpyridine-2-carboxamide
CID 130383961
N-[3-[(1R,5S,6R)-3-amino-7,7-difluoro-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-3-methyl-5-prop-2-ynoxypyrazine-2-carboxamide
CID 118885043
N-[3-[(4S,5S,6S)-2-amino-4-(fluoromethyl)-6-(hydroxymethyl)-5,6-dimethyl-5H-1,3-thiazin-4-yl]-4,5-difluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide
CID 126488172
N-[3-[(4R,5R,6S)-2-amino-6-(1,1-difluoroethyl)-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 118440825
N-[3-[(4R,4aS,7aS)-2-amino-4-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-3-chloro-5-cyanopyridine-2-carboxamide
CID 89451719
N-[3-[(6S)-2-amino-6-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide
CID 147235681
N-[3-[(5R,6S)-3-amino-1-hydroxy-2,2,5-trimethyl-1λ4-thia-4,9-diazabicyclo[4.3.0]non-3-en-5-yl]-4-fluorophenyl]-3-chloro-5-cyanopyridine-2-carboxamide
CID 126572943

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4R,5R,6R)-2-amino-6-ethyl-5-fluoro-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide?
The IUPAC name of N-[3-[(4R,5R,6R)-2-amino-6-ethyl-5-fluoro-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide (CID 126693378) is N-[3-[(4R,5R,6R)-2-amino-6-ethyl-5-fluoro-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide.
What is the SMILES notation for N-[3-[(4R,5R,6R)-2-amino-6-ethyl-5-fluoro-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide?
The canonical SMILES for N-[3-[(4R,5R,6R)-2-amino-6-ethyl-5-fluoro-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide is CC[C@H]1SC(N)=N[C@](C)(c2cc(NC(=O)c3ncc(C#N)cc3C)ccc2F)[C@H]1F.
What is the InChIKey of N-[3-[(4R,5R,6R)-2-amino-6-ethyl-5-fluoro-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide?
The InChIKey is OWTFCDOSJVUAKQ-PLMTUMEDSA-N. The full InChI is InChI=1S/C21H21F2N5OS/c1-4-16-18(23)21(3,28-20(25)30-16)14-8-13(5-6-15(14)22)27-19(29)17-11(2)7-12(9-24)10-26-17/h5-8,10,16,18H,4H2,1-3H3,(H2,25,28)(H,27,29)/t16-,18+,21-/m1/s1.
What are the key properties of N-[3-[(4R,5R,6R)-2-amino-6-ethyl-5-fluoro-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide?
N-[3-[(4R,5R,6R)-2-amino-6-ethyl-5-fluoro-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide has a molecular weight of 429.50 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4R,5R,6R)-2-amino-6-ethyl-5-fluoro-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide is sourced from PubChem (CID 126693378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).