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

C18H16F3N5O2S — CID 123924677

IUPACN-[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
SMILESNC1=N[C@]2(c3cc(NC(=O)c4cnc(C(F)F)cn4)ccc3F)COC[C@H]2CS1
InChIInChI=1S/C18H16F3N5O2S/c19-12-2-1-10(25-16(27)14-5-23-13(4-24-14)15(20)21)3-11(12)18-8-28-6-9(18)7-29-17(22)26-18/h1-5,9,15H,6-8H2,(H2,22,26)(H,25,27)/t9-,18+/m0/s1
InChIKeyUDHSCEVZTLYMBO-NIVTXAMTSA-N
MW423.42 g/mol
LogP2.71
Rot. Bonds4

About 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

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 (PubChem CID 123924677) has the molecular formula C18H16F3N5O2S and a molecular weight of 423.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID123924677
Molecular FormulaC18H16F3N5O2S
Molecular Weight423.42 g/mol
Exact Mass423.10
IUPAC NameN-[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
SMILESNC1=N[C@]2(c3cc(NC(=O)c4cnc(C(F)F)cn4)ccc3F)COC[C@H]2CS1
InChIInChI=1S/C18H16F3N5O2S/c19-12-2-1-10(25-16(27)14-5-23-13(4-24-14)15(20)21)3-11(12)18-8-28-6-9(18)7-29-17(22)26-18/h1-5,9,15H,6-8H2,(H2,22,26)(H,25,27)/t9-,18+/m0/s1
InChIKeyUDHSCEVZTLYMBO-NIVTXAMTSA-N
XLogP2.71
TPSA102.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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-(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
N-[3-(2-amino-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-8a-yl)-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 67279489
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
2-[3-[(4aS,8aS)-2-amino-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-1-[5-(difluoromethyl)pyrazin-2-yl]ethanone
CID 59621290
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-[(8aS)-2-amino-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-8a-yl]-4-fluorophenyl]pyridine-2-carboxamide
CID 66861397
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
N-[3-(2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl)-4-fluorophenyl]-5-(difluoromethoxy)pyridine-2-carboxamide
CID 123885046

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC1=N[C@]2(c3cc(NC(=O)c4cnc(C(F)F)cn4)ccc3F)COC[C@H]2CS1.
What is the InChIKey of 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?
The InChIKey is UDHSCEVZTLYMBO-NIVTXAMTSA-N. The full InChI is InChI=1S/C18H16F3N5O2S/c19-12-2-1-10(25-16(27)14-5-23-13(4-24-14)15(20)21)3-11(12)18-8-28-6-9(18)7-29-17(22)26-18/h1-5,9,15H,6-8H2,(H2,22,26)(H,25,27)/t9-,18+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 423.42 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123924677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).