[(1S,2R,13S,14S,17R,18S,20S)-17-(cyanomethylsulfanylcarbonyl)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraen-17-yl] 2-methoxyacetate

C31H33FN4O5S — CID 46941098

IUPAC[(1S,2R,13S,14S,17R,18S,20S)-17-(cyanomethylsulfanylcarbonyl)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraen-17-yl] 2-methoxyacetate
SMILESCOCC(=O)O[C@]1(C(=O)SCC#N)CC[C@H]2[C@@H]3C=CC4=Cc5c(cnn5-c5ccc(F)nc5)C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
InChIInChI=1S/C31H33FN4O5S/c1-29-13-18-15-35-36(20-5-7-25(32)34-16-20)23(18)12-19(29)4-6-21-22-8-9-31(28(39)42-11-10-33,41-26(38)17-40-3)30(22,2)14-24(37)27(21)29/h4-7,12,15-16,21-22,24,27,37H,8-9,11,13-14,17H2,1-3H3/t21-,22-,24-,27+,29-,30-,31-/m0/s1
InChIKeyBAYVVMUZECIUGF-FWFFPHGUSA-N
MW592.69 g/mol
LogP4.05
Rot. Bonds6

About [(1S,2R,13S,14S,17R,18S,20S)-17-(cyanomethylsulfanylcarbonyl)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraen-17-yl] 2-methoxyacetate

[(1S,2R,13S,14S,17R,18S,20S)-17-(cyanomethylsulfanylcarbonyl)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraen-17-yl] 2-methoxyacetate (PubChem CID 46941098) has the molecular formula C31H33FN4O5S and a molecular weight of 592.69 g/mol. Its IUPAC name is [(1S,2R,13S,14S,17R,18S,20S)-17-(cyanomethylsulfanylcarbonyl)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraen-17-yl] 2-methoxyacetate.

Molecular Properties

Compound Name[(1S,2R,13S,14S,17R,18S,20S)-17-(cyanomethylsulfanylcarbonyl)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraen-17-yl] 2-methoxyacetate
PubChem CID46941098
Molecular FormulaC31H33FN4O5S
Molecular Weight592.69 g/mol
Exact Mass592.22
IUPAC Name[(1S,2R,13S,14S,17R,18S,20S)-17-(cyanomethylsulfanylcarbonyl)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraen-17-yl] 2-methoxyacetate
SMILESCOCC(=O)O[C@]1(C(=O)SCC#N)CC[C@H]2[C@@H]3C=CC4=Cc5c(cnn5-c5ccc(F)nc5)C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
InChIInChI=1S/C31H33FN4O5S/c1-29-13-18-15-35-36(20-5-7-25(32)34-16-20)23(18)12-19(29)4-6-21-22-8-9-31(28(39)42-11-10-33,41-26(38)17-40-3)30(22,2)14-24(37)27(21)29/h4-7,12,15-16,21-22,24,27,37H,8-9,11,13-14,17H2,1-3H3/t21-,22-,24-,27+,29-,30-,31-/m0/s1
InChIKeyBAYVVMUZECIUGF-FWFFPHGUSA-N
XLogP4.05
TPSA127.33 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.69
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze [(1S,2R,13S,14S,17R,18S,20S)-17-(cyanomethylsulfanylcarbonyl)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraen-17-yl] 2-methoxyacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,13S,14S,17R,18S,20S)-17-(cyanomethylsulfanylcarbonyl)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraen-17-yl] 2-methoxyacetate?
The IUPAC name of [(1S,2R,13S,14S,17R,18S,20S)-17-(cyanomethylsulfanylcarbonyl)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraen-17-yl] 2-methoxyacetate (CID 46941098) is [(1S,2R,13S,14S,17R,18S,20S)-17-(cyanomethylsulfanylcarbonyl)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraen-17-yl] 2-methoxyacetate.
What is the SMILES notation for [(1S,2R,13S,14S,17R,18S,20S)-17-(cyanomethylsulfanylcarbonyl)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraen-17-yl] 2-methoxyacetate?
The canonical SMILES for [(1S,2R,13S,14S,17R,18S,20S)-17-(cyanomethylsulfanylcarbonyl)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraen-17-yl] 2-methoxyacetate is COCC(=O)O[C@]1(C(=O)SCC#N)CC[C@H]2[C@@H]3C=CC4=Cc5c(cnn5-c5ccc(F)nc5)C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C.
What is the InChIKey of [(1S,2R,13S,14S,17R,18S,20S)-17-(cyanomethylsulfanylcarbonyl)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraen-17-yl] 2-methoxyacetate?
The InChIKey is BAYVVMUZECIUGF-FWFFPHGUSA-N. The full InChI is InChI=1S/C31H33FN4O5S/c1-29-13-18-15-35-36(20-5-7-25(32)34-16-20)23(18)12-19(29)4-6-21-22-8-9-31(28(39)42-11-10-33,41-26(38)17-40-3)30(22,2)14-24(37)27(21)29/h4-7,12,15-16,21-22,24,27,37H,8-9,11,13-14,17H2,1-3H3/t21-,22-,24-,27+,29-,30-,31-/m0/s1.
What are the key properties of [(1S,2R,13S,14S,17R,18S,20S)-17-(cyanomethylsulfanylcarbonyl)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraen-17-yl] 2-methoxyacetate?
[(1S,2R,13S,14S,17R,18S,20S)-17-(cyanomethylsulfanylcarbonyl)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraen-17-yl] 2-methoxyacetate has a molecular weight of 592.69 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,13S,14S,17R,18S,20S)-17-(cyanomethylsulfanylcarbonyl)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraen-17-yl] 2-methoxyacetate is sourced from PubChem (CID 46941098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).