N-[3-[(4S,6S)-2-amino-6-(difluoromethyl)-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide

C18H17F4N5O2S — CID 155513311

IUPACN-[3-[(4S,6S)-2-amino-6-(difluoromethyl)-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide
SMILESC[C@@]1(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)C[C@@H](C(F)F)SC(N)=N1
InChIInChI=1S/C18H17F4N5O2S/c1-18(5-13(15(21)22)30-17(23)27-18)10-4-9(2-3-11(10)20)26-16(28)12-6-25-14(7-24-12)29-8-19/h2-4,6-7,13,15H,5,8H2,1H3,(H2,23,27)(H,26,28)/t13-,18-/m0/s1
InChIKeyYCQCOERWQMZZQJ-UGSOOPFHSA-N
MW443.43 g/mol
LogP3.47
Rot. Bonds6

About N-[3-[(4S,6S)-2-amino-6-(difluoromethyl)-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide

N-[3-[(4S,6S)-2-amino-6-(difluoromethyl)-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide (PubChem CID 155513311) has the molecular formula C18H17F4N5O2S and a molecular weight of 443.43 g/mol. Its IUPAC name is N-[3-[(4S,6S)-2-amino-6-(difluoromethyl)-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(4S,6S)-2-amino-6-(difluoromethyl)-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide
PubChem CID155513311
Molecular FormulaC18H17F4N5O2S
Molecular Weight443.43 g/mol
Exact Mass443.10
IUPAC NameN-[3-[(4S,6S)-2-amino-6-(difluoromethyl)-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide
SMILESC[C@@]1(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)C[C@@H](C(F)F)SC(N)=N1
InChIInChI=1S/C18H17F4N5O2S/c1-18(5-13(15(21)22)30-17(23)27-18)10-4-9(2-3-11(10)20)26-16(28)12-6-25-14(7-24-12)29-8-19/h2-4,6-7,13,15H,5,8H2,1H3,(H2,23,27)(H,26,28)/t13-,18-/m0/s1
InChIKeyYCQCOERWQMZZQJ-UGSOOPFHSA-N
XLogP3.47
TPSA102.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[3-[(4S,6S)-2-amino-6-(difluoromethyl)-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide with MolForge

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5-Methoxy-pyrazine-2-carboxylic acid [3-((R)-5-amino-3,6,6-trimethyl-1,1-dioxo-1,2,3,6-tetrahydro-1lambda6-[1,4]thiazin-3-yl)-4-fluoro-phenyl]-amide
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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4S,6S)-2-amino-6-(difluoromethyl)-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide?
The IUPAC name of N-[3-[(4S,6S)-2-amino-6-(difluoromethyl)-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide (CID 155513311) is N-[3-[(4S,6S)-2-amino-6-(difluoromethyl)-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide.
What is the SMILES notation for N-[3-[(4S,6S)-2-amino-6-(difluoromethyl)-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide?
The canonical SMILES for N-[3-[(4S,6S)-2-amino-6-(difluoromethyl)-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide is C[C@@]1(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)C[C@@H](C(F)F)SC(N)=N1.
What is the InChIKey of N-[3-[(4S,6S)-2-amino-6-(difluoromethyl)-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide?
The InChIKey is YCQCOERWQMZZQJ-UGSOOPFHSA-N. The full InChI is InChI=1S/C18H17F4N5O2S/c1-18(5-13(15(21)22)30-17(23)27-18)10-4-9(2-3-11(10)20)26-16(28)12-6-25-14(7-24-12)29-8-19/h2-4,6-7,13,15H,5,8H2,1H3,(H2,23,27)(H,26,28)/t13-,18-/m0/s1.
What are the key properties of N-[3-[(4S,6S)-2-amino-6-(difluoromethyl)-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide?
N-[3-[(4S,6S)-2-amino-6-(difluoromethyl)-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide has a molecular weight of 443.43 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4S,6S)-2-amino-6-(difluoromethyl)-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide is sourced from PubChem (CID 155513311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).