CID 162307724

C29H26F2N4O6S2 — CID 162307724

IUPAC—
SMILESN[SH+](=O)c1ccc(Cc2c(-c3ccc(F)c(C#CC4(O)COC4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F.[OH-]
InChIInChI=1S/C29H24F2N4O5S2.H2O/c30-21-5-4-19(12-18(21)7-8-29(38)14-40-15-29)26-20(9-17-3-6-25(42(32)39)22(31)10-17)24(11-16-1-2-16)35(34-26)28-33-23(13-41-28)27(36)37;/h3-6,10,12-13,16,38H,1-2,9,11,14-15H2,(H2,32,39)(H,36,37);1H2
InChIKeyGIQNHAMIYVJVAJ-UHFFFAOYSA-N
MW628.68 g/mol
LogP3.38
Rot. Bonds8

About CID 162307724

CID 162307724 (PubChem CID 162307724) has the molecular formula C29H26F2N4O6S2 and a molecular weight of 628.68 g/mol.

Molecular Properties

Compound NameCID 162307724
PubChem CID162307724
Molecular FormulaC29H26F2N4O6S2
Molecular Weight628.68 g/mol
Exact Mass628.13
IUPAC Name—
SMILESN[SH+](=O)c1ccc(Cc2c(-c3ccc(F)c(C#CC4(O)COC4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F.[OH-]
InChIInChI=1S/C29H24F2N4O5S2.H2O/c30-21-5-4-19(12-18(21)7-8-29(38)14-40-15-29)26-20(9-17-3-6-25(42(32)39)22(31)10-17)24(11-16-1-2-16)35(34-26)28-33-23(13-41-28)27(36)37;/h3-6,10,12-13,16,38H,1-2,9,11,14-15H2,(H2,32,39)(H,36,37);1H2
InChIKeyGIQNHAMIYVJVAJ-UHFFFAOYSA-N
XLogP3.38
TPSA170.56 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.68
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

CID 162320433
CID 162320433
2-(3-(3-((5-(tert-butyl)thiophen-2-yl)ethynyl)-4-fluorophenyl)-5-(cyclopropylmethyl)-4-(3-fluoro-4-sulfamoylbenzyl)-1H-pyrazol-1-yl)thiazole-4-carboxylic acid
CID 147277124
CID 162304859
CID 162304859
CID 140913229
CID 140913229
2-(5-(2-cyclopropylethyl)-3-(4-fluoro-3-((5-methylthiophen-2-yl) ethynyl)phenyl)-4-(3-fluoro-4-sulfamoylbenzyl)-1H-pyrazol-1-yl)thiazole-4-carboxylic acid
CID 153429439
CID 145116580
CID 145116580
CID 162313198
CID 162313198
2-(5-(cyclopropylmethyl)-4-(3-fluoro-4-sulfamoylbenzyl)-3-(3-((5-isopropylthiophen-2-yl)ethynyl)phenyl)-1H-pyrazol-1-yl)thiazole-4-carboxylic acid
CID 153135402
2-[3-[3-(2-cyclopropylethynyl)-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 162644159
2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-[2-(5-methylfuran-2-yl)ethynyl]phenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 121461913
2-(5-(cyclopropylmethyl)-3-(3-((3,5-dimethylthiophen-2-yl) ethynyl)phenyl)-4-(3-fluoro-4-sulfamoylbenzyl)-1H-pyrazol-1-yl) thiazole-4-carboxylic acid
CID 153429453
2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-(3-methylbut-1-ynyl)phenyl]-4-[(3-fluoro-4-sulfinophenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 139319167

Frequently Asked Questions

What is the IUPAC name of CID 162307724?
The IUPAC name of CID 162307724 (CID 162307724) is not available.
What is the SMILES notation for CID 162307724?
The canonical SMILES for CID 162307724 is N[SH+](=O)c1ccc(Cc2c(-c3ccc(F)c(C#CC4(O)COC4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F.[OH-].
What is the InChIKey of CID 162307724?
The InChIKey is GIQNHAMIYVJVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F2N4O5S2.H2O/c30-21-5-4-19(12-18(21)7-8-29(38)14-40-15-29)26-20(9-17-3-6-25(42(32)39)22(31)10-17)24(11-16-1-2-16)35(34-26)28-33-23(13-41-28)27(36)37;/h3-6,10,12-13,16,38H,1-2,9,11,14-15H2,(H2,32,39)(H,36,37);1H2.
What are the key properties of CID 162307724?
CID 162307724 has a molecular weight of 628.68 g/mol, XLogP of 3.38, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162307724 is sourced from PubChem (CID 162307724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).