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

C26H25ClFN5O2 — CID 170257029

IUPAC5-[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
SMILESCn1cnc(C2CC3CC(O)(C#Cc4ccc(N)nc4)CC3C2)c1C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C26H25ClFN5O2/c1-33-14-31-23(24(33)25(34)32-19-3-4-21(28)20(27)10-19)16-8-17-11-26(35,12-18(17)9-16)7-6-15-2-5-22(29)30-13-15/h2-5,10,13-14,16-18,35H,8-9,11-12H2,1H3,(H2,29,30)(H,32,34)
InChIKeyPZTMBFHRQDUEHV-UHFFFAOYSA-N
MW493.97 g/mol
LogP4.13
Rot. Bonds3

About 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

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 (PubChem CID 170257029) has the molecular formula C26H25ClFN5O2 and a molecular weight of 493.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID170257029
Molecular FormulaC26H25ClFN5O2
Molecular Weight493.97 g/mol
Exact Mass493.17
IUPAC Name5-[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
SMILESCn1cnc(C2CC3CC(O)(C#Cc4ccc(N)nc4)CC3C2)c1C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C26H25ClFN5O2/c1-33-14-31-23(24(33)25(34)32-19-3-4-21(28)20(27)10-19)16-8-17-11-26(35,12-18(17)9-16)7-6-15-2-5-22(29)30-13-15/h2-5,10,13-14,16-18,35H,8-9,11-12H2,1H3,(H2,29,30)(H,32,34)
InChIKeyPZTMBFHRQDUEHV-UHFFFAOYSA-N
XLogP4.13
TPSA106.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.97
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
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-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
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-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-[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-methyl-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)-3-methylimidazole-4-carboxamide
CID 166825988
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
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
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-(4-fluoro-1H-pyrazol-5-yl)-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-3-methylimidazole-4-carboxamide
CID 156897760
5-[5-(3-amino-1-propan-2-ylpyrazol-5-yl)-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-N-(3-chloro-4-fluorophenyl)-3-methylimidazole-4-carboxamide
CID 156897689

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1cnc(C2CC3CC(O)(C#Cc4ccc(N)nc4)CC3C2)c1C(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 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?
The InChIKey is PZTMBFHRQDUEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClFN5O2/c1-33-14-31-23(24(33)25(34)32-19-3-4-21(28)20(27)10-19)16-8-17-11-26(35,12-18(17)9-16)7-6-15-2-5-22(29)30-13-15/h2-5,10,13-14,16-18,35H,8-9,11-12H2,1H3,(H2,29,30)(H,32,34).
What are the key properties of 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?
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 has a molecular weight of 493.97 g/mol, XLogP of 4.13, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170257029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).