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

C20H20F4N4O2S — CID 155537873

IUPACN-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyridine-2-carboxamide
SMILESCC(F)(F)[C@@H]1C[C@@](C)(c2cc(NC(=O)c3ccc(OCF)cn3)ccc2F)N=C(N)S1
InChIInChI=1S/C20H20F4N4O2S/c1-19(8-16(20(2,23)24)31-18(25)28-19)13-7-11(3-5-14(13)22)27-17(29)15-6-4-12(9-26-15)30-10-21/h3-7,9,16H,8,10H2,1-2H3,(H2,25,28)(H,27,29)/t16-,19-/m0/s1
InChIKeyRDTPYVBRIVZCGY-LPHOPBHVSA-N
MW456.47 g/mol
LogP4.47
Rot. Bonds6

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

N-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyridine-2-carboxamide (PubChem CID 155537873) has the molecular formula C20H20F4N4O2S and a molecular weight of 456.47 g/mol. Its IUPAC name is N-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyridine-2-carboxamide
PubChem CID155537873
Molecular FormulaC20H20F4N4O2S
Molecular Weight456.47 g/mol
Exact Mass456.12
IUPAC NameN-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyridine-2-carboxamide
SMILESCC(F)(F)[C@@H]1C[C@@](C)(c2cc(NC(=O)c3ccc(OCF)cn3)ccc2F)N=C(N)S1
InChIInChI=1S/C20H20F4N4O2S/c1-19(8-16(20(2,23)24)31-18(25)28-19)13-7-11(3-5-14(13)22)27-17(29)15-6-4-12(9-26-15)30-10-21/h3-7,9,16H,8,10H2,1-2H3,(H2,25,28)(H,27,29)/t16-,19-/m0/s1
InChIKeyRDTPYVBRIVZCGY-LPHOPBHVSA-N
XLogP4.47
TPSA89.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyridine-2-carboxamide?
The IUPAC name of N-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyridine-2-carboxamide (CID 155537873) is N-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyridine-2-carboxamide.
What is the SMILES notation for N-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyridine-2-carboxamide?
The canonical SMILES for N-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyridine-2-carboxamide is CC(F)(F)[C@@H]1C[C@@](C)(c2cc(NC(=O)c3ccc(OCF)cn3)ccc2F)N=C(N)S1.
What is the InChIKey of N-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyridine-2-carboxamide?
The InChIKey is RDTPYVBRIVZCGY-LPHOPBHVSA-N. The full InChI is InChI=1S/C20H20F4N4O2S/c1-19(8-16(20(2,23)24)31-18(25)28-19)13-7-11(3-5-14(13)22)27-17(29)15-6-4-12(9-26-15)30-10-21/h3-7,9,16H,8,10H2,1-2H3,(H2,25,28)(H,27,29)/t16-,19-/m0/s1.
What are the key properties of N-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyridine-2-carboxamide?
N-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyridine-2-carboxamide has a molecular weight of 456.47 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyridine-2-carboxamide is sourced from PubChem (CID 155537873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).