(2R)-2-[(1R,2S,13S,14S,17R,18S,20S)-17-(cyanomethylsulfanylcarbonyl)-1-fluoro-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-trien-17-yl]oxolane-2-carboxylic acid

C33H36F2N4O5S — CID 87522349

About (2R)-2-[(1R,2S,13S,14S,17R,18S,20S)-17-(cyanomethylsulfanylcarbonyl)-1-fluoro-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-trien-17-yl]oxolane-2-carboxylic acid

(2R)-2-[(1R,2S,13S,14S,17R,18S,20S)-17-(cyanomethylsulfanylcarbonyl)-1-fluoro-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-trien-17-yl]oxolane-2-carboxylic acid (PubChem CID 87522349) has the molecular formula C33H36F2N4O5S and a molecular weight of 638.74 g/mol. Its IUPAC name is (2R)-2-[(1R,2S,13S,14S,17R,18S,20S)-17-(cyanomethylsulfanylcarbonyl)-1-fluoro-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-trien-17-yl]oxolane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R)-2-[(1R,2S,13S,14S,17R,18S,20S)-17-(cyanomethylsulfanylcarbonyl)-1-fluoro-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-trien-17-yl]oxolane-2-carboxylic acid
• PubChem CID: 87522349
• Molecular Formula: C33H36F2N4O5S
• Molecular Weight: 638.74 g/mol
• Exact Mass: 638.24
• IUPAC Name: (2R)-2-[(1R,2S,13S,14S,17R,18S,20S)-17-(cyanomethylsulfanylcarbonyl)-1-fluoro-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-trien-17-yl]oxolane-2-carboxylic acid
• SMILES: C[C@]12Cc3cnn(-c4ccc(F)nc4)c3C=C1CC[C@H]1[C@@H]3CC[C@](C(=O)SCC#N)([C@@]4(C(=O)O)CCCO4)[C@@]3(C)C[C@H](O)[C@@]12F
• InChI: InChI=1S/C33H36F2N4O5S/c1-29-15-19-17-38-39(21-5-7-26(34)37-18-21)24(19)14-20(29)4-6-23-22-8-10-31(28(43)45-13-11-36,32(27(41)42)9-3-12-44-32)30(22,2)16-25(40)33(23,29)35/h5,7,14,17-18,22-23,25,40H,3-4,6,8-10,12-13,15-16H2,1-2H3,(H,41,42)/t22-,23-,25-,29-,30-,31+,32-,33-/m0/s1
• InChIKey: CSUCSTVPYPBAKG-WKSJYIRJSA-N
• XLogP: 5.05
• TPSA: 138.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.74
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1R,2S,13S,14S,17R,18S,20S)-17-(cyanomethylsulfanylcarbonyl)-1-fluoro-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-trien-17-yl]oxolane-2-carboxylic acid?

The IUPAC name of (2R)-2-[(1R,2S,13S,14S,17R,18S,20S)-17-(cyanomethylsulfanylcarbonyl)-1-fluoro-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-trien-17-yl]oxolane-2-carboxylic acid (CID 87522349) is (2R)-2-[(1R,2S,13S,14S,17R,18S,20S)-17-(cyanomethylsulfanylcarbonyl)-1-fluoro-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-trien-17-yl]oxolane-2-carboxylic acid.

What is the SMILES notation for (2R)-2-[(1R,2S,13S,14S,17R,18S,20S)-17-(cyanomethylsulfanylcarbonyl)-1-fluoro-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-trien-17-yl]oxolane-2-carboxylic acid?

The canonical SMILES for (2R)-2-[(1R,2S,13S,14S,17R,18S,20S)-17-(cyanomethylsulfanylcarbonyl)-1-fluoro-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-trien-17-yl]oxolane-2-carboxylic acid is C[C@]12Cc3cnn(-c4ccc(F)nc4)c3C=C1CC[C@H]1[C@@H]3CC[C@](C(=O)SCC#N)([C@@]4(C(=O)O)CCCO4)[C@@]3(C)C[C@H](O)[C@@]12F.

What is the InChIKey of (2R)-2-[(1R,2S,13S,14S,17R,18S,20S)-17-(cyanomethylsulfanylcarbonyl)-1-fluoro-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-trien-17-yl]oxolane-2-carboxylic acid?

The InChIKey is CSUCSTVPYPBAKG-WKSJYIRJSA-N. The full InChI is InChI=1S/C33H36F2N4O5S/c1-29-15-19-17-38-39(21-5-7-26(34)37-18-21)24(19)14-20(29)4-6-23-22-8-10-31(28(43)45-13-11-36,32(27(41)42)9-3-12-44-32)30(22,2)16-25(40)33(23,29)35/h5,7,14,17-18,22-23,25,40H,3-4,6,8-10,12-13,15-16H2,1-2H3,(H,41,42)/t22-,23-,25-,29-,30-,31+,32-,33-/m0/s1.

What are the key properties of (2R)-2-[(1R,2S,13S,14S,17R,18S,20S)-17-(cyanomethylsulfanylcarbonyl)-1-fluoro-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-trien-17-yl]oxolane-2-carboxylic acid?

(2R)-2-[(1R,2S,13S,14S,17R,18S,20S)-17-(cyanomethylsulfanylcarbonyl)-1-fluoro-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-trien-17-yl]oxolane-2-carboxylic acid has a molecular weight of 638.74 g/mol, XLogP of 5.05, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(1R,2S,13S,14S,17R,18S,20S)-17-(cyanomethylsulfanylcarbonyl)-1-fluoro-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-trien-17-yl]oxolane-2-carboxylic acid is sourced from PubChem (CID 87522349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).