8-[[5-[(4S,5S,6S)-2-amino-6-(difluoromethyl)-4,5,6-trimethyl-5H-1,3-thiazin-4-yl]-6-fluoro-3-pyridinyl]amino]-1,7-naphthyridine-3-carbonitrile

C22H20F3N7S — CID 126488451

IUPAC8-[[5-[(4S,5S,6S)-2-amino-6-(difluoromethyl)-4,5,6-trimethyl-5H-1,3-thiazin-4-yl]-6-fluoro-3-pyridinyl]amino]-1,7-naphthyridine-3-carbonitrile
SMILESC[C@H]1[C@@](C)(c2cc(Nc3nccc4cc(C#N)cnc34)cnc2F)N=C(N)S[C@]1(C)C(F)F
InChIInChI=1S/C22H20F3N7S/c1-11-21(2,32-20(27)33-22(11,3)19(24)25)15-7-14(10-30-17(15)23)31-18-16-13(4-5-28-18)6-12(8-26)9-29-16/h4-7,9-11,19H,1-3H3,(H2,27,32)(H,28,31)/t11-,21-,22-/m0/s1
InChIKeyNZULBEPKISYJAS-FSYBCHNYSA-N
MW471.51 g/mol
LogP4.72
Rot. Bonds4

About 8-[[5-[(4S,5S,6S)-2-amino-6-(difluoromethyl)-4,5,6-trimethyl-5H-1,3-thiazin-4-yl]-6-fluoro-3-pyridinyl]amino]-1,7-naphthyridine-3-carbonitrile

8-[[5-[(4S,5S,6S)-2-amino-6-(difluoromethyl)-4,5,6-trimethyl-5H-1,3-thiazin-4-yl]-6-fluoro-3-pyridinyl]amino]-1,7-naphthyridine-3-carbonitrile (PubChem CID 126488451) has the molecular formula C22H20F3N7S and a molecular weight of 471.51 g/mol. Its IUPAC name is 8-[[5-[(4S,5S,6S)-2-amino-6-(difluoromethyl)-4,5,6-trimethyl-5H-1,3-thiazin-4-yl]-6-fluoro-3-pyridinyl]amino]-1,7-naphthyridine-3-carbonitrile.

Molecular Properties

Compound Name8-[[5-[(4S,5S,6S)-2-amino-6-(difluoromethyl)-4,5,6-trimethyl-5H-1,3-thiazin-4-yl]-6-fluoro-3-pyridinyl]amino]-1,7-naphthyridine-3-carbonitrile
PubChem CID126488451
Molecular FormulaC22H20F3N7S
Molecular Weight471.51 g/mol
Exact Mass471.15
IUPAC Name8-[[5-[(4S,5S,6S)-2-amino-6-(difluoromethyl)-4,5,6-trimethyl-5H-1,3-thiazin-4-yl]-6-fluoro-3-pyridinyl]amino]-1,7-naphthyridine-3-carbonitrile
SMILESC[C@H]1[C@@](C)(c2cc(Nc3nccc4cc(C#N)cnc34)cnc2F)N=C(N)S[C@]1(C)C(F)F
InChIInChI=1S/C22H20F3N7S/c1-11-21(2,32-20(27)33-22(11,3)19(24)25)15-7-14(10-30-17(15)23)31-18-16-13(4-5-28-18)6-12(8-26)9-29-16/h4-7,9-11,19H,1-3H3,(H2,27,32)(H,28,31)/t11-,21-,22-/m0/s1
InChIKeyNZULBEPKISYJAS-FSYBCHNYSA-N
XLogP4.72
TPSA112.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 8-[[5-[(4S,5S,6S)-2-amino-6-(difluoromethyl)-4,5,6-trimethyl-5H-1,3-thiazin-4-yl]-6-fluoro-3-pyridinyl]amino]-1,7-naphthyridine-3-carbonitrile with MolForge

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Related Compounds

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
[(1S,5S,6R)-3-amino-7,7-difluoro-5-[2-fluoro-5-[[3-(1,3-oxazol-2-ylmethoxy)-1,7-naphthyridin-8-yl]amino]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]methanol
CID 118866199
8-[3-[(4S,6R)-2-amino-6-(hydroxymethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4,5-difluoroanilino]-1,7-naphthyridine-3-carbonitrile
CID 130435134
(1S,5R,6S)-1-(difluoromethyl)-5-[2-fluoro-5-[[2-(1,3-oxazol-2-ylmethoxy)pyrido[3,4-b]pyrazin-5-yl]amino]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 118866816
(1S,5S)-1-(difluoromethyl)-5-[2-fluoro-5-[[2-(1,3-oxazol-2-ylmethoxy)pyrido[3,4-b]pyrazin-5-yl]amino]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 126488255
8-[3-[2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluoroanilino]-1,7-naphthyridine-3-carbonitrile
CID 123712238
8-[3-[(3R,6S)-5-amino-6-cyclopropyl-6-(fluoromethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluoroanilino]-1,7-naphthyridine-3-carbonitrile
CID 118568246
(1S,5R,6S)-5-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]-3-pyridinyl]-5-methyl-1-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 118866568
3-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]-3-pyridinyl]-6,6-dimethyl-1,1-dioxo-2,3-dihydro-1,4-thiazin-5-amine
CID 144972609
(1S,5S)-5-[5-[(3-but-2-ynoxy-1,7-naphthyridin-8-yl)amino]-2,3-difluorophenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 130435261
(4S,6R)-2-amino-4-[5-[[3-[(2S)-but-3-yn-2-yl]oxy-1,7-naphthyridin-8-yl]amino]-2,3-difluorophenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carbonitrile
CID 130434939
(1S,5S,6S)-5-[2,3-difluoro-5-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 118865879

Frequently Asked Questions

What is the IUPAC name of 8-[[5-[(4S,5S,6S)-2-amino-6-(difluoromethyl)-4,5,6-trimethyl-5H-1,3-thiazin-4-yl]-6-fluoro-3-pyridinyl]amino]-1,7-naphthyridine-3-carbonitrile?
The IUPAC name of 8-[[5-[(4S,5S,6S)-2-amino-6-(difluoromethyl)-4,5,6-trimethyl-5H-1,3-thiazin-4-yl]-6-fluoro-3-pyridinyl]amino]-1,7-naphthyridine-3-carbonitrile (CID 126488451) is 8-[[5-[(4S,5S,6S)-2-amino-6-(difluoromethyl)-4,5,6-trimethyl-5H-1,3-thiazin-4-yl]-6-fluoro-3-pyridinyl]amino]-1,7-naphthyridine-3-carbonitrile.
What is the SMILES notation for 8-[[5-[(4S,5S,6S)-2-amino-6-(difluoromethyl)-4,5,6-trimethyl-5H-1,3-thiazin-4-yl]-6-fluoro-3-pyridinyl]amino]-1,7-naphthyridine-3-carbonitrile?
The canonical SMILES for 8-[[5-[(4S,5S,6S)-2-amino-6-(difluoromethyl)-4,5,6-trimethyl-5H-1,3-thiazin-4-yl]-6-fluoro-3-pyridinyl]amino]-1,7-naphthyridine-3-carbonitrile is C[C@H]1[C@@](C)(c2cc(Nc3nccc4cc(C#N)cnc34)cnc2F)N=C(N)S[C@]1(C)C(F)F.
What is the InChIKey of 8-[[5-[(4S,5S,6S)-2-amino-6-(difluoromethyl)-4,5,6-trimethyl-5H-1,3-thiazin-4-yl]-6-fluoro-3-pyridinyl]amino]-1,7-naphthyridine-3-carbonitrile?
The InChIKey is NZULBEPKISYJAS-FSYBCHNYSA-N. The full InChI is InChI=1S/C22H20F3N7S/c1-11-21(2,32-20(27)33-22(11,3)19(24)25)15-7-14(10-30-17(15)23)31-18-16-13(4-5-28-18)6-12(8-26)9-29-16/h4-7,9-11,19H,1-3H3,(H2,27,32)(H,28,31)/t11-,21-,22-/m0/s1.
What are the key properties of 8-[[5-[(4S,5S,6S)-2-amino-6-(difluoromethyl)-4,5,6-trimethyl-5H-1,3-thiazin-4-yl]-6-fluoro-3-pyridinyl]amino]-1,7-naphthyridine-3-carbonitrile?
8-[[5-[(4S,5S,6S)-2-amino-6-(difluoromethyl)-4,5,6-trimethyl-5H-1,3-thiazin-4-yl]-6-fluoro-3-pyridinyl]amino]-1,7-naphthyridine-3-carbonitrile has a molecular weight of 471.51 g/mol, XLogP of 4.72, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[5-[(4S,5S,6S)-2-amino-6-(difluoromethyl)-4,5,6-trimethyl-5H-1,3-thiazin-4-yl]-6-fluoro-3-pyridinyl]amino]-1,7-naphthyridine-3-carbonitrile is sourced from PubChem (CID 126488451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).