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

C27H28F2N6O5S2 — CID 161459500

IUPAC2-[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
SMILESCN1C(N)=N[C@](C)(c2cc(CC(=O)c3ccc(F)cn3)ccc2F)[C@@]2(CCN(S(=O)(=O)Cc3cccnc3)C2)S1(=O)=O
InChIInChI=1S/C27H28F2N6O5S2/c1-26(21-12-18(5-7-22(21)29)13-24(36)23-8-6-20(28)15-32-23)27(42(39,40)34(2)25(30)33-26)9-11-35(17-27)41(37,38)16-19-4-3-10-31-14-19/h3-8,10,12,14-15H,9,11,13,16-17H2,1-2H3,(H2,30,33)/t26-,27+/m1/s1
InChIKeyWBPKRWWKJLOTAV-SXOMAYOGSA-N
MW618.69 g/mol
LogP1.96
Rot. Bonds7

About 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

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 (PubChem CID 161459500) has the molecular formula C27H28F2N6O5S2 and a molecular weight of 618.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID161459500
Molecular FormulaC27H28F2N6O5S2
Molecular Weight618.69 g/mol
Exact Mass618.15
IUPAC Name2-[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
SMILESCN1C(N)=N[C@](C)(c2cc(CC(=O)c3ccc(F)cn3)ccc2F)[C@@]2(CCN(S(=O)(=O)Cc3cccnc3)C2)S1(=O)=O
InChIInChI=1S/C27H28F2N6O5S2/c1-26(21-12-18(5-7-22(21)29)13-24(36)23-8-6-20(28)15-32-23)27(42(39,40)34(2)25(30)33-26)9-11-35(17-27)41(37,38)16-19-4-3-10-31-14-19/h3-8,10,12,14-15H,9,11,13,16-17H2,1-2H3,(H2,30,33)/t26-,27+/m1/s1
InChIKeyWBPKRWWKJLOTAV-SXOMAYOGSA-N
XLogP1.96
TPSA155.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.69
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

2-[3-[(5S,10R)-8-amino-7,10-dimethyl-2-methylsulfonyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone
CID 157499676
2-[3-[(5R,10R)-8-amino-2-(benzenesulfonyl)-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone
CID 157080062
2-[3-[(5S,10R)-8-amino-2-[(3-methoxycyclobutyl)methyl]-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone
CID 158897826
N-[3-[(5S,10S)-8-amino-2-cyclopropylsulfonyl-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
CID 137468741
2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone
CID 158152074
2-[3-[(8R)-6-amino-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-1-(5-methoxy-3-methyl-2-pyridinyl)ethanone
CID 161082093
2-[3-(8-amino-2,3-dichloro-6-methyl-5H-imidazo[1,2-a]pyrazin-6-yl)-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone
CID 159270180
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
2-[3-[(1R,5R,6S)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone
CID 158456964
2-[3-[(3R,6R)-5-amino-6-(cyclopropylmethyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone
CID 162057849
2-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(4-methylphenyl)-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone
CID 158644177
2-[3-[(8R)-6-amino-5,8-dimethyl-4-methylidene-4-oxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-1-(1,3-dimethylpyrazol-4-yl)ethanone
CID 159848745

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1C(N)=N[C@](C)(c2cc(CC(=O)c3ccc(F)cn3)ccc2F)[C@@]2(CCN(S(=O)(=O)Cc3cccnc3)C2)S1(=O)=O.
What is the InChIKey of 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?
The InChIKey is WBPKRWWKJLOTAV-SXOMAYOGSA-N. The full InChI is InChI=1S/C27H28F2N6O5S2/c1-26(21-12-18(5-7-22(21)29)13-24(36)23-8-6-20(28)15-32-23)27(42(39,40)34(2)25(30)33-26)9-11-35(17-27)41(37,38)16-19-4-3-10-31-14-19/h3-8,10,12,14-15H,9,11,13,16-17H2,1-2H3,(H2,30,33)/t26-,27+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 618.69 g/mol, XLogP of 1.96, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161459500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).