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

C27H33ClFN5O2 — CID 156897857

IUPACN-(3-chloro-4-fluorophenyl)-5-[5-hydroxy-5-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-3-methylimidazole-4-carboxamide
SMILESCC(C)Cc1cc(C2(O)CC3CC(c4ncn(C)c4C(=O)Nc4ccc(F)c(Cl)c4)CC3C2)n(C)n1
InChIInChI=1S/C27H33ClFN5O2/c1-15(2)7-20-11-23(34(4)32-20)27(36)12-17-8-16(9-18(17)13-27)24-25(33(3)14-30-24)26(35)31-19-5-6-22(29)21(28)10-19/h5-6,10-11,14-18,36H,7-9,12-13H2,1-4H3,(H,31,35)
InChIKeyLDTBPSAPRXUNTA-UHFFFAOYSA-N
MW514.05 g/mol
LogP5.19
Rot. Bonds6

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

N-(3-chloro-4-fluorophenyl)-5-[5-hydroxy-5-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-3-methylimidazole-4-carboxamide (PubChem CID 156897857) has the molecular formula C27H33ClFN5O2 and a molecular weight of 514.05 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-5-[5-hydroxy-5-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]-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-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-3-methylimidazole-4-carboxamide
PubChem CID156897857
Molecular FormulaC27H33ClFN5O2
Molecular Weight514.05 g/mol
Exact Mass513.23
IUPAC NameN-(3-chloro-4-fluorophenyl)-5-[5-hydroxy-5-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-3-methylimidazole-4-carboxamide
SMILESCC(C)Cc1cc(C2(O)CC3CC(c4ncn(C)c4C(=O)Nc4ccc(F)c(Cl)c4)CC3C2)n(C)n1
InChIInChI=1S/C27H33ClFN5O2/c1-15(2)7-20-11-23(34(4)32-20)27(36)12-17-8-16(9-18(17)13-27)24-25(33(3)14-30-24)26(35)31-19-5-6-22(29)21(28)10-19/h5-6,10-11,14-18,36H,7-9,12-13H2,1-4H3,(H,31,35)
InChIKeyLDTBPSAPRXUNTA-UHFFFAOYSA-N
XLogP5.19
TPSA84.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.05
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

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
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
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-(4-fluoro-3-iodo-1-methylpyrazol-5-yl)-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-3-methylimidazole-4-carboxamide
CID 167524032
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-(1-aminoethyl)-1-methylpyrazol-4-yl]-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-N-(3-chloro-4-fluorophenyl)-3-methylimidazole-4-carboxamide
CID 156897718
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
5-[5-(2-amino-2-oxoethyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(3-chloro-4-fluorophenyl)-3-methylimidazole-4-carboxamide
CID 156897763
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-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)-3-methyl-5-(5-sulfamoyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)imidazole-4-carboxamide
CID 170262080
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

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-5-[5-hydroxy-5-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]-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-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-3-methylimidazole-4-carboxamide (CID 156897857) is N-(3-chloro-4-fluorophenyl)-5-[5-hydroxy-5-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]-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-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]-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-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-3-methylimidazole-4-carboxamide is CC(C)Cc1cc(C2(O)CC3CC(c4ncn(C)c4C(=O)Nc4ccc(F)c(Cl)c4)CC3C2)n(C)n1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-5-[5-hydroxy-5-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-3-methylimidazole-4-carboxamide?
The InChIKey is LDTBPSAPRXUNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClFN5O2/c1-15(2)7-20-11-23(34(4)32-20)27(36)12-17-8-16(9-18(17)13-27)24-25(33(3)14-30-24)26(35)31-19-5-6-22(29)21(28)10-19/h5-6,10-11,14-18,36H,7-9,12-13H2,1-4H3,(H,31,35).
What are the key properties of N-(3-chloro-4-fluorophenyl)-5-[5-hydroxy-5-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-3-methylimidazole-4-carboxamide?
N-(3-chloro-4-fluorophenyl)-5-[5-hydroxy-5-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-3-methylimidazole-4-carboxamide has a molecular weight of 514.05 g/mol, XLogP of 5.19, 6 rotatable bonds, 2 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-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-3-methylimidazole-4-carboxamide is sourced from PubChem (CID 156897857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).