N-(3-chloro-4-fluorophenyl)-5-[5-hydroxy-5-[2-(3-hydroxyoxolan-3-yl)ethynyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-3-methylimidazole-4-carboxamide

C25H27ClFN3O4 — CID 170256141

IUPACN-(3-chloro-4-fluorophenyl)-5-[5-hydroxy-5-[2-(3-hydroxyoxolan-3-yl)ethynyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-3-methylimidazole-4-carboxamide
SMILESCn1cnc(C2CC3CC(O)(C#CC4(O)CCOC4)CC3C2)c1C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C25H27ClFN3O4/c1-30-14-28-21(22(30)23(31)29-18-2-3-20(27)19(26)10-18)15-8-16-11-25(33,12-17(16)9-15)5-4-24(32)6-7-34-13-24/h2-3,10,14-17,32-33H,6-9,11-13H2,1H3,(H,29,31)
InChIKeyDFYWSYIOYQYPPE-UHFFFAOYSA-N
MW487.96 g/mol
LogP3.25
Rot. Bonds3

About N-(3-chloro-4-fluorophenyl)-5-[5-hydroxy-5-[2-(3-hydroxyoxolan-3-yl)ethynyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-3-methylimidazole-4-carboxamide

N-(3-chloro-4-fluorophenyl)-5-[5-hydroxy-5-[2-(3-hydroxyoxolan-3-yl)ethynyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-3-methylimidazole-4-carboxamide (PubChem CID 170256141) has the molecular formula C25H27ClFN3O4 and a molecular weight of 487.96 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-5-[5-hydroxy-5-[2-(3-hydroxyoxolan-3-yl)ethynyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-3-methylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-5-[5-hydroxy-5-[2-(3-hydroxyoxolan-3-yl)ethynyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-3-methylimidazole-4-carboxamide
PubChem CID170256141
Molecular FormulaC25H27ClFN3O4
Molecular Weight487.96 g/mol
Exact Mass487.17
IUPAC NameN-(3-chloro-4-fluorophenyl)-5-[5-hydroxy-5-[2-(3-hydroxyoxolan-3-yl)ethynyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-3-methylimidazole-4-carboxamide
SMILESCn1cnc(C2CC3CC(O)(C#CC4(O)CCOC4)CC3C2)c1C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C25H27ClFN3O4/c1-30-14-28-21(22(30)23(31)29-18-2-3-20(27)19(26)10-18)15-8-16-11-25(33,12-17(16)9-15)5-4-24(32)6-7-34-13-24/h2-3,10,14-17,32-33H,6-9,11-13H2,1H3,(H,29,31)
InChIKeyDFYWSYIOYQYPPE-UHFFFAOYSA-N
XLogP3.25
TPSA96.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.96
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(3-chloro-4-fluorophenyl)-5-[5-hydroxy-5-[2-(3-hydroxyoxolan-3-yl)ethynyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-3-methylimidazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-chloro-4-fluorophenyl)-5-[5-hydroxy-5-[2-[1-hydroxy-3-(1-methylimidazol-2-yl)cyclobutyl]ethynyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-3-methylimidazole-4-carboxamide
CID 170256967
5-[5-(3-amino-3-methylbut-1-ynyl)-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-N-(3-chloro-4-fluorophenyl)-3-methylimidazole-4-carboxamide
CID 170256139
N-(3-chloro-4-fluorophenyl)-5-(5-fluoro-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)-3-methylimidazole-4-carboxamide
CID 156897786
N-(3-chloro-4-fluorophenyl)-5-[5-hydroxy-5-[2-[1-hydroxy-3-methoxy-3-(trifluoromethyl)cyclobutyl]ethynyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-3-methylimidazole-4-carboxamide
CID 170256606
N-(3-chloro-4-fluorophenyl)-5-(5-hydroxy-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)-3-methylimidazole-4-carboxamide
CID 166825988
5-[5-[2-(6-amino-3-pyridinyl)ethynyl]-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-N-(3-chloro-4-fluorophenyl)-3-methylimidazole-4-carboxamide
CID 170257029
N-(3-chloro-4-fluorophenyl)-5-[5-hydroxy-5-[2-[3-(2-hydroxypropan-2-yl)cyclobutyl]ethynyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-3-methylimidazole-4-carboxamide
CID 170256877
5-[5-[2-[1-[tert-butyl(dimethyl)silyl]oxy-3-(2-hydroxypropan-2-yl)cyclobutyl]ethynyl]-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-N-(3-chloro-4-fluorophenyl)-3-methylimidazole-4-carboxamide
CID 174134212
N-(3-chloro-4-fluorophenyl)-5-[5-hydroxy-5-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]ethynyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-3-methylimidazole-4-carboxamide
CID 170257155
N-(3-chloro-4-fluorophenyl)-5-[5-[2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]ethynyl]-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-3-methylimidazole-4-carboxamide
CID 170256327
N-(3-chloro-4-fluorophenyl)-5-[5-hydroxy-5-[2-[6-(2-hydroxypropan-2-yl)pyrimidin-4-yl]ethynyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-3-methylimidazole-4-carboxamide
CID 170257179
N-(3-chloro-4-fluorophenyl)-5-[5-hydroxy-5-[3-hydroxy-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]but-1-ynyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-3-methylimidazole-4-carboxamide
CID 170256361

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-5-[5-hydroxy-5-[2-(3-hydroxyoxolan-3-yl)ethynyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-3-methylimidazole-4-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-5-[5-hydroxy-5-[2-(3-hydroxyoxolan-3-yl)ethynyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-3-methylimidazole-4-carboxamide (CID 170256141) is N-(3-chloro-4-fluorophenyl)-5-[5-hydroxy-5-[2-(3-hydroxyoxolan-3-yl)ethynyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-3-methylimidazole-4-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-5-[5-hydroxy-5-[2-(3-hydroxyoxolan-3-yl)ethynyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-3-methylimidazole-4-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-5-[5-hydroxy-5-[2-(3-hydroxyoxolan-3-yl)ethynyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-3-methylimidazole-4-carboxamide is Cn1cnc(C2CC3CC(O)(C#CC4(O)CCOC4)CC3C2)c1C(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-5-[5-hydroxy-5-[2-(3-hydroxyoxolan-3-yl)ethynyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-3-methylimidazole-4-carboxamide?
The InChIKey is DFYWSYIOYQYPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFN3O4/c1-30-14-28-21(22(30)23(31)29-18-2-3-20(27)19(26)10-18)15-8-16-11-25(33,12-17(16)9-15)5-4-24(32)6-7-34-13-24/h2-3,10,14-17,32-33H,6-9,11-13H2,1H3,(H,29,31).
What are the key properties of N-(3-chloro-4-fluorophenyl)-5-[5-hydroxy-5-[2-(3-hydroxyoxolan-3-yl)ethynyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-3-methylimidazole-4-carboxamide?
N-(3-chloro-4-fluorophenyl)-5-[5-hydroxy-5-[2-(3-hydroxyoxolan-3-yl)ethynyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-3-methylimidazole-4-carboxamide has a molecular weight of 487.96 g/mol, XLogP of 3.25, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-5-[5-hydroxy-5-[2-(3-hydroxyoxolan-3-yl)ethynyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-3-methylimidazole-4-carboxamide is sourced from PubChem (CID 170256141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).