N-[3-(2-amino-4-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl)-4-fluorophenyl]-5-(difluoromethyl)pyrazine-2-carboxamide

C20H20F3N5O2S — CID 68586906

IUPACN-[3-(2-amino-4-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl)-4-fluorophenyl]-5-(difluoromethyl)pyrazine-2-carboxamide
SMILESCC1SC(N)=NC2(c3cc(NC(=O)c4cnc(C(F)F)cn4)ccc3F)COCCC12
InChIInChI=1S/C20H20F3N5O2S/c1-10-12-4-5-30-9-20(12,28-19(24)31-10)13-6-11(2-3-14(13)21)27-18(29)16-8-25-15(7-26-16)17(22)23/h2-3,6-8,10,12,17H,4-5,9H2,1H3,(H2,24,28)(H,27,29)
InChIKeyILPCEJBPIIUCNR-UHFFFAOYSA-N
MW451.47 g/mol
LogP3.49
Rot. Bonds4

About N-[3-(2-amino-4-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl)-4-fluorophenyl]-5-(difluoromethyl)pyrazine-2-carboxamide

N-[3-(2-amino-4-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl)-4-fluorophenyl]-5-(difluoromethyl)pyrazine-2-carboxamide (PubChem CID 68586906) has the molecular formula C20H20F3N5O2S and a molecular weight of 451.47 g/mol. Its IUPAC name is N-[3-(2-amino-4-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl)-4-fluorophenyl]-5-(difluoromethyl)pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[3-(2-amino-4-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl)-4-fluorophenyl]-5-(difluoromethyl)pyrazine-2-carboxamide
PubChem CID68586906
Molecular FormulaC20H20F3N5O2S
Molecular Weight451.47 g/mol
Exact Mass451.13
IUPAC NameN-[3-(2-amino-4-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl)-4-fluorophenyl]-5-(difluoromethyl)pyrazine-2-carboxamide
SMILESCC1SC(N)=NC2(c3cc(NC(=O)c4cnc(C(F)F)cn4)ccc3F)COCCC12
InChIInChI=1S/C20H20F3N5O2S/c1-10-12-4-5-30-9-20(12,28-19(24)31-10)13-6-11(2-3-14(13)21)27-18(29)16-8-25-15(7-26-16)17(22)23/h2-3,6-8,10,12,17H,4-5,9H2,1H3,(H2,24,28)(H,27,29)
InChIKeyILPCEJBPIIUCNR-UHFFFAOYSA-N
XLogP3.49
TPSA102.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[3-(2-amino-4-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl)-4-fluorophenyl]-5-(difluoromethyl)pyrazine-2-carboxamide with MolForge

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Related Compounds

N-[3-[(4aS,7aR)-2-amino-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-5-(difluoromethyl)pyrazine-2-carboxamide
CID 123924677
N-[3-[(4aR,5S,8aR)-2-amino-5-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 67952280
N-[3-[(4aS,5S,8aS)-2-amino-5-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 67952281
N-[3-(2-amino-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl)-4-fluorophenyl]-5-(difluoromethoxy)pyridine-2-carboxamide;ethane
CID 144942361
N-[3-(2-amino-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl)-4-fluorophenyl]-5-ethoxypyrazine-2-carboxamide
CID 68586164
(4R,8aS)-8a-(2-fluorophenyl)-4-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
CID 143968493
N-[3-(6-amino-3,3,5-trifluoro-2,5-dimethyl-4H-pyridin-2-yl)-4-fluorophenyl]-5-(difluoromethyl)pyrazine-2-carboxamide
CID 123530631
N-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-(1-fluoroethyl)pyrazine-2-carboxamide
CID 153447622
N-[3-[(4S,7R,8aR)-2-amino-4-(fluoromethyl)-7-methyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-5-(difluoromethyl)pyrazine-2-carboxamide
CID 166685674
N-[3-(2-amino-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl)-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 57475760
N-[3-[(4aS,5S,8aS)-2-amino-5-fluoro-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 45279684
N-[3-[(4aS)-2-amino-5-fluoro-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 67217181

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-amino-4-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl)-4-fluorophenyl]-5-(difluoromethyl)pyrazine-2-carboxamide?
The IUPAC name of N-[3-(2-amino-4-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl)-4-fluorophenyl]-5-(difluoromethyl)pyrazine-2-carboxamide (CID 68586906) is N-[3-(2-amino-4-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl)-4-fluorophenyl]-5-(difluoromethyl)pyrazine-2-carboxamide.
What is the SMILES notation for N-[3-(2-amino-4-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl)-4-fluorophenyl]-5-(difluoromethyl)pyrazine-2-carboxamide?
The canonical SMILES for N-[3-(2-amino-4-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl)-4-fluorophenyl]-5-(difluoromethyl)pyrazine-2-carboxamide is CC1SC(N)=NC2(c3cc(NC(=O)c4cnc(C(F)F)cn4)ccc3F)COCCC12.
What is the InChIKey of N-[3-(2-amino-4-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl)-4-fluorophenyl]-5-(difluoromethyl)pyrazine-2-carboxamide?
The InChIKey is ILPCEJBPIIUCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O2S/c1-10-12-4-5-30-9-20(12,28-19(24)31-10)13-6-11(2-3-14(13)21)27-18(29)16-8-25-15(7-26-16)17(22)23/h2-3,6-8,10,12,17H,4-5,9H2,1H3,(H2,24,28)(H,27,29).
What are the key properties of N-[3-(2-amino-4-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl)-4-fluorophenyl]-5-(difluoromethyl)pyrazine-2-carboxamide?
N-[3-(2-amino-4-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl)-4-fluorophenyl]-5-(difluoromethyl)pyrazine-2-carboxamide has a molecular weight of 451.47 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-amino-4-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl)-4-fluorophenyl]-5-(difluoromethyl)pyrazine-2-carboxamide is sourced from PubChem (CID 68586906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).