CID 162320433

C29H26F2N4O4S2 — CID 162320433

IUPAC—
SMILESN[SH+](=O)c1ccc(Cc2c(-c3ccc(F)c(C#CC4CC4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F.[OH-]
InChIInChI=1S/C29H24F2N4O3S2.H2O/c30-22-9-8-20(14-19(22)7-5-16-1-2-16)27-21(11-18-6-10-26(40(32)38)23(31)12-18)25(13-17-3-4-17)35(34-27)29-33-24(15-39-29)28(36)37;/h6,8-10,12,14-17H,1-4,11,13H2,(H2,32,38)(H,36,37);1H2
InChIKeyBTQCPIVMMFVFAB-UHFFFAOYSA-N
MW596.68 g/mol
LogP5.03
Rot. Bonds8

About CID 162320433

CID 162320433 (PubChem CID 162320433) has the molecular formula C29H26F2N4O4S2 and a molecular weight of 596.68 g/mol.

Molecular Properties

Compound NameCID 162320433
PubChem CID162320433
Molecular FormulaC29H26F2N4O4S2
Molecular Weight596.68 g/mol
Exact Mass596.14
IUPAC Name—
SMILESN[SH+](=O)c1ccc(Cc2c(-c3ccc(F)c(C#CC4CC4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F.[OH-]
InChIInChI=1S/C29H24F2N4O3S2.H2O/c30-22-9-8-20(14-19(22)7-5-16-1-2-16)27-21(11-18-6-10-26(40(32)38)23(31)12-18)25(13-17-3-4-17)35(34-27)29-33-24(15-39-29)28(36)37;/h6,8-10,12,14-17H,1-4,11,13H2,(H2,32,38)(H,36,37);1H2
InChIKeyBTQCPIVMMFVFAB-UHFFFAOYSA-N
XLogP5.03
TPSA141.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.68
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 162307724
CID 162307724
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
CID 162313198
CID 162313198
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
CID 145116580
CID 145116580
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
2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-[2-(oxolan-3-yl)ethynyl]phenyl]-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 162649333
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
2-[4-[(4-aminosulfanyl-3-fluorophenyl)methyl]-5-(cyclopropylmethyl)-3-[4-fluoro-3-(4-methylpent-1-ynyl)phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 145116522

Frequently Asked Questions

What is the IUPAC name of CID 162320433?
The IUPAC name of CID 162320433 (CID 162320433) is not available.
What is the SMILES notation for CID 162320433?
The canonical SMILES for CID 162320433 is N[SH+](=O)c1ccc(Cc2c(-c3ccc(F)c(C#CC4CC4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F.[OH-].
What is the InChIKey of CID 162320433?
The InChIKey is BTQCPIVMMFVFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F2N4O3S2.H2O/c30-22-9-8-20(14-19(22)7-5-16-1-2-16)27-21(11-18-6-10-26(40(32)38)23(31)12-18)25(13-17-3-4-17)35(34-27)29-33-24(15-39-29)28(36)37;/h6,8-10,12,14-17H,1-4,11,13H2,(H2,32,38)(H,36,37);1H2.
What are the key properties of CID 162320433?
CID 162320433 has a molecular weight of 596.68 g/mol, XLogP of 5.03, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162320433 is sourced from PubChem (CID 162320433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).