2-[(1S,2R,13S,14S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-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]propanoic acid

C30H33F2N3O4S — CID 87522692

IUPAC2-[(1S,2R,13S,14S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-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]propanoic acid
SMILESCC(C(=O)O)[C@]1(C(=O)SCF)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/C30H33F2N3O4S/c1-16(26(37)38)30(27(39)40-15-31)9-8-21-20-6-4-18-10-22-17(13-34-35(22)19-5-7-24(32)33-14-19)11-28(18,2)25(20)23(36)12-29(21,30)3/h4-7,10,13-14,16,20-21,23,25,36H,8-9,11-12,15H2,1-3H3,(H,37,38)/t16?,20-,21-,23-,25+,28-,29-,30-/m0/s1
InChIKeyVATDNOOJGCGHKZ-JFXXVQEESA-N
MW569.67 g/mol
LogP5.23
Rot. Bonds5

About 2-[(1S,2R,13S,14S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-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]propanoic acid

2-[(1S,2R,13S,14S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-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]propanoic acid (PubChem CID 87522692) has the molecular formula C30H33F2N3O4S and a molecular weight of 569.67 g/mol. Its IUPAC name is 2-[(1S,2R,13S,14S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-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]propanoic acid.

Molecular Properties

Compound Name2-[(1S,2R,13S,14S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-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]propanoic acid
PubChem CID87522692
Molecular FormulaC30H33F2N3O4S
Molecular Weight569.67 g/mol
Exact Mass569.22
IUPAC Name2-[(1S,2R,13S,14S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-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]propanoic acid
SMILESCC(C(=O)O)[C@]1(C(=O)SCF)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/C30H33F2N3O4S/c1-16(26(37)38)30(27(39)40-15-31)9-8-21-20-6-4-18-10-22-17(13-34-35(22)19-5-7-24(32)33-14-19)11-28(18,2)25(20)23(36)12-29(21,30)3/h4-7,10,13-14,16,20-21,23,25,36H,8-9,11-12,15H2,1-3H3,(H,37,38)/t16?,20-,21-,23-,25+,28-,29-,30-/m0/s1
InChIKeyVATDNOOJGCGHKZ-JFXXVQEESA-N
XLogP5.23
TPSA105.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.67
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(1S,2R,13S,14S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-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]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R,13S,14S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-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]propanoic acid?
The IUPAC name of 2-[(1S,2R,13S,14S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-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]propanoic acid (CID 87522692) is 2-[(1S,2R,13S,14S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-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]propanoic acid.
What is the SMILES notation for 2-[(1S,2R,13S,14S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-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]propanoic acid?
The canonical SMILES for 2-[(1S,2R,13S,14S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-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]propanoic acid is CC(C(=O)O)[C@]1(C(=O)SCF)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 2-[(1S,2R,13S,14S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-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]propanoic acid?
The InChIKey is VATDNOOJGCGHKZ-JFXXVQEESA-N. The full InChI is InChI=1S/C30H33F2N3O4S/c1-16(26(37)38)30(27(39)40-15-31)9-8-21-20-6-4-18-10-22-17(13-34-35(22)19-5-7-24(32)33-14-19)11-28(18,2)25(20)23(36)12-29(21,30)3/h4-7,10,13-14,16,20-21,23,25,36H,8-9,11-12,15H2,1-3H3,(H,37,38)/t16?,20-,21-,23-,25+,28-,29-,30-/m0/s1.
What are the key properties of 2-[(1S,2R,13S,14S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-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]propanoic acid?
2-[(1S,2R,13S,14S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-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]propanoic acid has a molecular weight of 569.67 g/mol, XLogP of 5.23, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R,13S,14S,17R,18S,20S)-17-(fluoromethylsulfanylcarbonyl)-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]propanoic acid is sourced from PubChem (CID 87522692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).