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

C22H22F3N5O2S — CID 126488172

IUPACN-[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
SMILESCc1cc(C#N)cnc1C(=O)Nc1cc(F)c(F)c([C@@]2(CF)N=C(N)S[C@](C)(CO)[C@H]2C)c1
InChIInChI=1S/C22H22F3N5O2S/c1-11-4-13(7-26)8-28-18(11)19(32)29-14-5-15(17(25)16(24)6-14)22(9-23)12(2)21(3,10-31)33-20(27)30-22/h4-6,8,12,31H,9-10H2,1-3H3,(H2,27,30)(H,29,32)/t12-,21-,22+/m1/s1
InChIKeyPSFSGUILUKTSQU-WLERDACDSA-N
MW477.51 g/mol
LogP3.41
Rot. Bonds5

About 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

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 (PubChem CID 126488172) has the molecular formula C22H22F3N5O2S and a molecular weight of 477.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID126488172
Molecular FormulaC22H22F3N5O2S
Molecular Weight477.51 g/mol
Exact Mass477.14
IUPAC NameN-[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
SMILESCc1cc(C#N)cnc1C(=O)Nc1cc(F)c(F)c([C@@]2(CF)N=C(N)S[C@](C)(CO)[C@H]2C)c1
InChIInChI=1S/C22H22F3N5O2S/c1-11-4-13(7-26)8-28-18(11)19(32)29-14-5-15(17(25)16(24)6-14)22(9-23)12(2)21(3,10-31)33-20(27)30-22/h4-6,8,12,31H,9-10H2,1-3H3,(H2,27,30)(H,29,32)/t12-,21-,22+/m1/s1
InChIKeyPSFSGUILUKTSQU-WLERDACDSA-N
XLogP3.41
TPSA124.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.51
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

N-[3-[(4R,5S)-2-amino-4-(fluoromethyl)-5,6-dimethyl-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide
CID 118242049
N-[3-[(1S,5R,6S)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide
CID 90441914
N-[3-[(4S,5S,6S)-2-amino-4,6-bis(fluoromethyl)-5,6-dimethyl-5H-1,3-thiazin-4-yl]-4,5-difluorophenyl]-5-chloropyridine-2-carboxamide
CID 126488369
8-[3-[(4S,5S,6S)-2-amino-6-(hydroxymethyl)-4,5,6-trimethyl-5H-1,3-thiazin-4-yl]-4,5-difluoroanilino]-1,7-naphthyridine-3-carbonitrile
CID 118884794
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-[(4S,5S,6S)-2-amino-4-(fluoromethyl)-6-(hydroxymethyl)-5,6-dimethyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide
CID 130435309
N-[3-[(5S)-3-amino-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-(difluoromethoxy)-3-methylpyridine-2-carboxamide
CID 126488010
N-[3-[(1S,5S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-3-methyl-5-prop-2-ynoxypyridine-2-carboxamide
CID 126488522
N-[3-[(7S)-5-amino-7-(fluoromethyl)-4-thia-6-azaspiro[2.4]hept-5-en-7-yl]-4,5-difluorophenyl]-5-chloro-3-methylpyridine-2-carboxamide
CID 145015626
N-[3-[(1S,5S,6S)-3-amino-1-cyano-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-3-methyl-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide
CID 118866670
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
N-[3-[(4S,6R)-2-amino-6-(fluoromethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4,5-difluorophenyl]-3-methyl-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide
CID 126488754

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C#N)cnc1C(=O)Nc1cc(F)c(F)c([C@@]2(CF)N=C(N)S[C@](C)(CO)[C@H]2C)c1.
What is the InChIKey of 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?
The InChIKey is PSFSGUILUKTSQU-WLERDACDSA-N. The full InChI is InChI=1S/C22H22F3N5O2S/c1-11-4-13(7-26)8-28-18(11)19(32)29-14-5-15(17(25)16(24)6-14)22(9-23)12(2)21(3,10-31)33-20(27)30-22/h4-6,8,12,31H,9-10H2,1-3H3,(H2,27,30)(H,29,32)/t12-,21-,22+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 477.51 g/mol, XLogP of 3.41, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126488172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).