N-[3-[(5R,6S)-3-amino-6-[[ethyl(pyridin-3-ylmethylsulfonyl)amino]methyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide

C26H29F2N7O5S2 — CID 137468713

IUPACN-[3-[(5R,6S)-3-amino-6-[[ethyl(pyridin-3-ylmethylsulfonyl)amino]methyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
SMILESCCN(C[C@H]1[C@@](C)(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)N=C(N)N(C)S1(=O)=O)S(=O)(=O)Cc1cccnc1
InChIInChI=1S/C26H29F2N7O5S2/c1-4-35(41(37,38)16-17-6-5-11-30-13-17)15-23-26(2,33-25(29)34(3)42(23,39)40)20-12-19(8-9-21(20)28)32-24(36)22-10-7-18(27)14-31-22/h5-14,23H,4,15-16H2,1-3H3,(H2,29,33)(H,32,36)/t23-,26+/m0/s1
InChIKeyWTIPALUNTVPLPV-JYFHCDHNSA-N
MW621.69 g/mol
LogP2.03
Rot. Bonds9

About N-[3-[(5R,6S)-3-amino-6-[[ethyl(pyridin-3-ylmethylsulfonyl)amino]methyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide

N-[3-[(5R,6S)-3-amino-6-[[ethyl(pyridin-3-ylmethylsulfonyl)amino]methyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide (PubChem CID 137468713) has the molecular formula C26H29F2N7O5S2 and a molecular weight of 621.69 g/mol. Its IUPAC name is N-[3-[(5R,6S)-3-amino-6-[[ethyl(pyridin-3-ylmethylsulfonyl)amino]methyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(5R,6S)-3-amino-6-[[ethyl(pyridin-3-ylmethylsulfonyl)amino]methyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
PubChem CID137468713
Molecular FormulaC26H29F2N7O5S2
Molecular Weight621.69 g/mol
Exact Mass621.16
IUPAC NameN-[3-[(5R,6S)-3-amino-6-[[ethyl(pyridin-3-ylmethylsulfonyl)amino]methyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
SMILESCCN(C[C@H]1[C@@](C)(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)N=C(N)N(C)S1(=O)=O)S(=O)(=O)Cc1cccnc1
InChIInChI=1S/C26H29F2N7O5S2/c1-4-35(41(37,38)16-17-6-5-11-30-13-17)15-23-26(2,33-25(29)34(3)42(23,39)40)20-12-19(8-9-21(20)28)32-24(36)22-10-7-18(27)14-31-22/h5-14,23H,4,15-16H2,1-3H3,(H2,29,33)(H,32,36)/t23-,26+/m0/s1
InChIKeyWTIPALUNTVPLPV-JYFHCDHNSA-N
XLogP2.03
TPSA168.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.69
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[3-[(5R,6S)-3-amino-6-[[ethyl(pyridin-3-ylmethylsulfonyl)amino]methyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide with MolForge

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Related Compounds

N-[3-[(5R,6S)-3-amino-6-[[ethyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 137468700
N-[3-[(4aS)-3-amino-2-methyl-1,1,6-trioxo-7,7a-dihydro-5H-cyclopenta[e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 138722346
N-[3-(6-acetyl-3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-4a-yl)-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 78077554
N-[3-(3-amino-2-methyl-1,1-dioxo-5,6,7,8a-tetrahydropyrano[3,2-e][1,2,4]thiadiazin-4a-yl)-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 123957946
N-[3-(3-amino-2,7-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl)-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 78077777
N-[3-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 77143112
N-[3-[(5R,6S)-3-amino-1-hydroxy-2,2,5-trimethyl-1λ4-thia-4,9-diazabicyclo[4.3.0]non-3-en-5-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 126572930
2-[3-[(5S,10R)-8-amino-7,10-dimethyl-6,6-dioxo-2-(pyridin-3-ylmethylsulfonyl)-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone
CID 161459500
N-[3-[3-amino-7-ethyl-2-methyl-1,1-dioxo-7a-[3-(pyridin-4-ylmethyl)pentyl]-6,7-dihydro-5H-cyclopenta[e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 123449721
N-[3-[(2S)-3-amino-2,5-dimethyl-6,7-dihydro-2H-1,4-thiazepin-5-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 123976579
N-[3-(3-amino-1,1-dihydroxy-2-methyl-6-oxo-7,7a-dihydro-5H-cyclopenta[e][1,2,4]thiadiazin-4a-yl)-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 137356208
N-[3-[3-amino-6-(2-fluoro-1-methoxyethyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-(trifluoromethyl)pyrazine-2-carboxamide
CID 123424195

Frequently Asked Questions

What is the IUPAC name of N-[3-[(5R,6S)-3-amino-6-[[ethyl(pyridin-3-ylmethylsulfonyl)amino]methyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide?
The IUPAC name of N-[3-[(5R,6S)-3-amino-6-[[ethyl(pyridin-3-ylmethylsulfonyl)amino]methyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide (CID 137468713) is N-[3-[(5R,6S)-3-amino-6-[[ethyl(pyridin-3-ylmethylsulfonyl)amino]methyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide.
What is the SMILES notation for N-[3-[(5R,6S)-3-amino-6-[[ethyl(pyridin-3-ylmethylsulfonyl)amino]methyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide?
The canonical SMILES for N-[3-[(5R,6S)-3-amino-6-[[ethyl(pyridin-3-ylmethylsulfonyl)amino]methyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide is CCN(C[C@H]1[C@@](C)(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)N=C(N)N(C)S1(=O)=O)S(=O)(=O)Cc1cccnc1.
What is the InChIKey of N-[3-[(5R,6S)-3-amino-6-[[ethyl(pyridin-3-ylmethylsulfonyl)amino]methyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide?
The InChIKey is WTIPALUNTVPLPV-JYFHCDHNSA-N. The full InChI is InChI=1S/C26H29F2N7O5S2/c1-4-35(41(37,38)16-17-6-5-11-30-13-17)15-23-26(2,33-25(29)34(3)42(23,39)40)20-12-19(8-9-21(20)28)32-24(36)22-10-7-18(27)14-31-22/h5-14,23H,4,15-16H2,1-3H3,(H2,29,33)(H,32,36)/t23-,26+/m0/s1.
What are the key properties of N-[3-[(5R,6S)-3-amino-6-[[ethyl(pyridin-3-ylmethylsulfonyl)amino]methyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide?
N-[3-[(5R,6S)-3-amino-6-[[ethyl(pyridin-3-ylmethylsulfonyl)amino]methyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide has a molecular weight of 621.69 g/mol, XLogP of 2.03, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5R,6S)-3-amino-6-[[ethyl(pyridin-3-ylmethylsulfonyl)amino]methyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 137468713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).