N-[(3Z,5E)-6-[(5R,10R)-8-amino-2-cyclopentylsulfonyl-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-7-fluorohepta-3,5-dien-1-yn-4-yl]-5-fluoropyridine-2-carboxamide

C26H32F2N6O5S2 — CID 137468760

IUPACN-[(3Z,5E)-6-[(5R,10R)-8-amino-2-cyclopentylsulfonyl-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-7-fluorohepta-3,5-dien-1-yn-4-yl]-5-fluoropyridine-2-carboxamide
SMILESC#C/C=C(/C=C(/CF)[C@@]1(C)N=C(N)N(C)S(=O)(=O)[C@@]12CCN(S(=O)(=O)C1CCCC1)C2)NC(=O)c1ccc(F)cn1
InChIInChI=1S/C26H32F2N6O5S2/c1-4-7-20(31-23(35)22-11-10-19(28)16-30-22)14-18(15-27)25(2)26(41(38,39)33(3)24(29)32-25)12-13-34(17-26)40(36,37)21-8-5-6-9-21/h1,7,10-11,14,16,21H,5-6,8-9,12-13,15,17H2,2-3H3,(H2,29,32)(H,31,35)/b18-14-,20-7-/t25-,26-/m1/s1
InChIKeyGNVYOLHUWUEYCO-KGVRTFTBSA-N
MW610.71 g/mol
LogP1.43
Rot. Bonds7

About N-[(3Z,5E)-6-[(5R,10R)-8-amino-2-cyclopentylsulfonyl-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-7-fluorohepta-3,5-dien-1-yn-4-yl]-5-fluoropyridine-2-carboxamide

N-[(3Z,5E)-6-[(5R,10R)-8-amino-2-cyclopentylsulfonyl-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-7-fluorohepta-3,5-dien-1-yn-4-yl]-5-fluoropyridine-2-carboxamide (PubChem CID 137468760) has the molecular formula C26H32F2N6O5S2 and a molecular weight of 610.71 g/mol. Its IUPAC name is N-[(3Z,5E)-6-[(5R,10R)-8-amino-2-cyclopentylsulfonyl-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-7-fluorohepta-3,5-dien-1-yn-4-yl]-5-fluoropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(3Z,5E)-6-[(5R,10R)-8-amino-2-cyclopentylsulfonyl-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-7-fluorohepta-3,5-dien-1-yn-4-yl]-5-fluoropyridine-2-carboxamide
PubChem CID137468760
Molecular FormulaC26H32F2N6O5S2
Molecular Weight610.71 g/mol
Exact Mass610.18
IUPAC NameN-[(3Z,5E)-6-[(5R,10R)-8-amino-2-cyclopentylsulfonyl-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-7-fluorohepta-3,5-dien-1-yn-4-yl]-5-fluoropyridine-2-carboxamide
SMILESC#C/C=C(/C=C(/CF)[C@@]1(C)N=C(N)N(C)S(=O)(=O)[C@@]12CCN(S(=O)(=O)C1CCCC1)C2)NC(=O)c1ccc(F)cn1
InChIInChI=1S/C26H32F2N6O5S2/c1-4-7-20(31-23(35)22-11-10-19(28)16-30-22)14-18(15-27)25(2)26(41(38,39)33(3)24(29)32-25)12-13-34(17-26)40(36,37)21-8-5-6-9-21/h1,7,10-11,14,16,21H,5-6,8-9,12-13,15,17H2,2-3H3,(H2,29,32)(H,31,35)/b18-14-,20-7-/t25-,26-/m1/s1
InChIKeyGNVYOLHUWUEYCO-KGVRTFTBSA-N
XLogP1.43
TPSA155.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.71
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[(3Z,5E)-6-[(5R,10R)-8-amino-2-cyclopentylsulfonyl-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-7-fluorohepta-3,5-dien-1-yn-4-yl]-5-fluoropyridine-2-carboxamide with MolForge

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Related Compounds

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
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CID 137468755
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-[5-[(5R,10R)-8-amino-2,7,10-trimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorocyclohex-3-en-1-yl]-5-methoxypyridine-2-carboxamide
CID 137468703
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
N-[3-[(8R)-6-amino-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
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CID 83125914

Frequently Asked Questions

What is the IUPAC name of N-[(3Z,5E)-6-[(5R,10R)-8-amino-2-cyclopentylsulfonyl-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-7-fluorohepta-3,5-dien-1-yn-4-yl]-5-fluoropyridine-2-carboxamide?
The IUPAC name of N-[(3Z,5E)-6-[(5R,10R)-8-amino-2-cyclopentylsulfonyl-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-7-fluorohepta-3,5-dien-1-yn-4-yl]-5-fluoropyridine-2-carboxamide (CID 137468760) is N-[(3Z,5E)-6-[(5R,10R)-8-amino-2-cyclopentylsulfonyl-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-7-fluorohepta-3,5-dien-1-yn-4-yl]-5-fluoropyridine-2-carboxamide.
What is the SMILES notation for N-[(3Z,5E)-6-[(5R,10R)-8-amino-2-cyclopentylsulfonyl-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-7-fluorohepta-3,5-dien-1-yn-4-yl]-5-fluoropyridine-2-carboxamide?
The canonical SMILES for N-[(3Z,5E)-6-[(5R,10R)-8-amino-2-cyclopentylsulfonyl-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-7-fluorohepta-3,5-dien-1-yn-4-yl]-5-fluoropyridine-2-carboxamide is C#C/C=C(/C=C(/CF)[C@@]1(C)N=C(N)N(C)S(=O)(=O)[C@@]12CCN(S(=O)(=O)C1CCCC1)C2)NC(=O)c1ccc(F)cn1.
What is the InChIKey of N-[(3Z,5E)-6-[(5R,10R)-8-amino-2-cyclopentylsulfonyl-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-7-fluorohepta-3,5-dien-1-yn-4-yl]-5-fluoropyridine-2-carboxamide?
The InChIKey is GNVYOLHUWUEYCO-KGVRTFTBSA-N. The full InChI is InChI=1S/C26H32F2N6O5S2/c1-4-7-20(31-23(35)22-11-10-19(28)16-30-22)14-18(15-27)25(2)26(41(38,39)33(3)24(29)32-25)12-13-34(17-26)40(36,37)21-8-5-6-9-21/h1,7,10-11,14,16,21H,5-6,8-9,12-13,15,17H2,2-3H3,(H2,29,32)(H,31,35)/b18-14-,20-7-/t25-,26-/m1/s1.
What are the key properties of N-[(3Z,5E)-6-[(5R,10R)-8-amino-2-cyclopentylsulfonyl-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-7-fluorohepta-3,5-dien-1-yn-4-yl]-5-fluoropyridine-2-carboxamide?
N-[(3Z,5E)-6-[(5R,10R)-8-amino-2-cyclopentylsulfonyl-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-7-fluorohepta-3,5-dien-1-yn-4-yl]-5-fluoropyridine-2-carboxamide has a molecular weight of 610.71 g/mol, XLogP of 1.43, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z,5E)-6-[(5R,10R)-8-amino-2-cyclopentylsulfonyl-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-7-fluorohepta-3,5-dien-1-yn-4-yl]-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 137468760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).