N-[3-[(5S,10R)-8-amino-7,10-dimethyl-2-(1-methylimidazol-4-yl)sulfonyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide

C24H26F2N8O5S2 — CID 122674583

IUPACN-[3-[(5S,10R)-8-amino-7,10-dimethyl-2-(1-methylimidazol-4-yl)sulfonyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
SMILESCN1C(N)=N[C@](C)(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)[C@@]2(CCN(S(=O)(=O)c3cn(C)cn3)C2)S1(=O)=O
InChIInChI=1S/C24H26F2N8O5S2/c1-23(17-10-16(5-6-18(17)26)30-21(35)19-7-4-15(25)11-28-19)24(41(38,39)33(3)22(27)31-23)8-9-34(13-24)40(36,37)20-12-32(2)14-29-20/h4-7,10-12,14H,8-9,13H2,1-3H3,(H2,27,31)(H,30,35)/t23-,24+/m1/s1
InChIKeyYFFYIHMPFQKDII-RPWUZVMVSA-N
MW608.65 g/mol
LogP0.98
Rot. Bonds5

About N-[3-[(5S,10R)-8-amino-7,10-dimethyl-2-(1-methylimidazol-4-yl)sulfonyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide

N-[3-[(5S,10R)-8-amino-7,10-dimethyl-2-(1-methylimidazol-4-yl)sulfonyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide (PubChem CID 122674583) has the molecular formula C24H26F2N8O5S2 and a molecular weight of 608.65 g/mol. Its IUPAC name is N-[3-[(5S,10R)-8-amino-7,10-dimethyl-2-(1-methylimidazol-4-yl)sulfonyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(5S,10R)-8-amino-7,10-dimethyl-2-(1-methylimidazol-4-yl)sulfonyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
PubChem CID122674583
Molecular FormulaC24H26F2N8O5S2
Molecular Weight608.65 g/mol
Exact Mass608.14
IUPAC NameN-[3-[(5S,10R)-8-amino-7,10-dimethyl-2-(1-methylimidazol-4-yl)sulfonyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
SMILESCN1C(N)=N[C@](C)(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)[C@@]2(CCN(S(=O)(=O)c3cn(C)cn3)C2)S1(=O)=O
InChIInChI=1S/C24H26F2N8O5S2/c1-23(17-10-16(5-6-18(17)26)30-21(35)19-7-4-15(25)11-28-19)24(41(38,39)33(3)22(27)31-23)8-9-34(13-24)40(36,37)20-12-32(2)14-29-20/h4-7,10-12,14H,8-9,13H2,1-3H3,(H2,27,31)(H,30,35)/t23-,24+/m1/s1
InChIKeyYFFYIHMPFQKDII-RPWUZVMVSA-N
XLogP0.98
TPSA172.95 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.65
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[3-[(5S,10R)-8-amino-7,10-dimethyl-2-(1-methylimidazol-4-yl)sulfonyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(5S,10R)-8-amino-7,10-dimethyl-2-(1-methylimidazol-4-yl)sulfonyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide?
The IUPAC name of N-[3-[(5S,10R)-8-amino-7,10-dimethyl-2-(1-methylimidazol-4-yl)sulfonyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide (CID 122674583) is N-[3-[(5S,10R)-8-amino-7,10-dimethyl-2-(1-methylimidazol-4-yl)sulfonyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide.
What is the SMILES notation for N-[3-[(5S,10R)-8-amino-7,10-dimethyl-2-(1-methylimidazol-4-yl)sulfonyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide?
The canonical SMILES for N-[3-[(5S,10R)-8-amino-7,10-dimethyl-2-(1-methylimidazol-4-yl)sulfonyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide is CN1C(N)=N[C@](C)(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)[C@@]2(CCN(S(=O)(=O)c3cn(C)cn3)C2)S1(=O)=O.
What is the InChIKey of N-[3-[(5S,10R)-8-amino-7,10-dimethyl-2-(1-methylimidazol-4-yl)sulfonyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide?
The InChIKey is YFFYIHMPFQKDII-RPWUZVMVSA-N. The full InChI is InChI=1S/C24H26F2N8O5S2/c1-23(17-10-16(5-6-18(17)26)30-21(35)19-7-4-15(25)11-28-19)24(41(38,39)33(3)22(27)31-23)8-9-34(13-24)40(36,37)20-12-32(2)14-29-20/h4-7,10-12,14H,8-9,13H2,1-3H3,(H2,27,31)(H,30,35)/t23-,24+/m1/s1.
What are the key properties of N-[3-[(5S,10R)-8-amino-7,10-dimethyl-2-(1-methylimidazol-4-yl)sulfonyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide?
N-[3-[(5S,10R)-8-amino-7,10-dimethyl-2-(1-methylimidazol-4-yl)sulfonyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide has a molecular weight of 608.65 g/mol, XLogP of 0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5S,10R)-8-amino-7,10-dimethyl-2-(1-methylimidazol-4-yl)sulfonyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 122674583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).