6-chloro-2-(2,6-diazaspiro[3.3]heptan-2-yl)-4-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]benzimidazole

C26H28ClFN6 — CID 134814235

IUPAC6-chloro-2-(2,6-diazaspiro[3.3]heptan-2-yl)-4-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]benzimidazole
SMILESCc1cc(Cn2c(N3CC4(CNC4)C3)nc3c(-c4c(C)n[nH]c4C)cc(Cl)cc32)cc(C)c1F
InChIInChI=1S/C26H28ClFN6/c1-14-5-18(6-15(2)23(14)28)9-34-21-8-19(27)7-20(22-16(3)31-32-17(22)4)24(21)30-25(34)33-12-26(13-33)10-29-11-26/h5-8,29H,9-13H2,1-4H3,(H,31,32)
InChIKeyWYYRAJGTUGUYGY-UHFFFAOYSA-N
MW479.00 g/mol
LogP4.91
Rot. Bonds4

About 6-chloro-2-(2,6-diazaspiro[3.3]heptan-2-yl)-4-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]benzimidazole

6-chloro-2-(2,6-diazaspiro[3.3]heptan-2-yl)-4-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]benzimidazole (PubChem CID 134814235) has the molecular formula C26H28ClFN6 and a molecular weight of 479.00 g/mol. Its IUPAC name is 6-chloro-2-(2,6-diazaspiro[3.3]heptan-2-yl)-4-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]benzimidazole.

Molecular Properties

Compound Name6-chloro-2-(2,6-diazaspiro[3.3]heptan-2-yl)-4-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]benzimidazole
PubChem CID134814235
Molecular FormulaC26H28ClFN6
Molecular Weight479.00 g/mol
Exact Mass478.20
IUPAC Name6-chloro-2-(2,6-diazaspiro[3.3]heptan-2-yl)-4-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]benzimidazole
SMILESCc1cc(Cn2c(N3CC4(CNC4)C3)nc3c(-c4c(C)n[nH]c4C)cc(Cl)cc32)cc(C)c1F
InChIInChI=1S/C26H28ClFN6/c1-14-5-18(6-15(2)23(14)28)9-34-21-8-19(27)7-20(22-16(3)31-32-17(22)4)24(21)30-25(34)33-12-26(13-33)10-29-11-26/h5-8,29H,9-13H2,1-4H3,(H,31,32)
InChIKeyWYYRAJGTUGUYGY-UHFFFAOYSA-N
XLogP4.91
TPSA61.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.00
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-chloro-2-(2,6-diazaspiro[3.3]heptan-2-yl)-4-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]benzimidazole with MolForge

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Related Compounds

5-chloro-2-(2,6-diazaspiro[3.3]heptan-2-yl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-7-(4-methylpiperazin-1-yl)benzimidazole
CID 171349398
1-[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-piperidin-1-ylbenzimidazol-4-yl]piperidin-4-amine
CID 158947577
6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-(2-naphthalen-1-ylpyrazol-3-yl)-2-piperazin-1-ylbenzimidazole
CID 153290673
N-(azetidin-3-ylmethyl)-6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-(2-methylphenyl)benzimidazol-2-amine
CID 159945886
[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-5,6-dimethyl-2-piperazin-1-ylbenzimidazol-4-yl]methanol
CID 153290555
N'-[6-chloro-4-(2-chlorophenyl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]benzimidazol-2-yl]ethane-1,2-diamine
CID 151920500
4-cyclopentyloxy-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazole
CID 157499658
(1R)-1-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]prop-2-en-1-amine
CID 153290745
4-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-piperazin-1-ylbenzimidazole
CID 152508100
1-[[1-[(4-fluoro-3-methylphenyl)methyl]-6-methyl-2-piperazin-1-ylimidazo[4,5-c]pyridin-4-yl]methyl]piperidin-4-ol
CID 148525617
1-[(4-fluoro-3-methylphenyl)methyl]-6-methyl-2-piperazin-1-ylimidazo[4,5-b]pyridine
CID 151812576
1-[(3-chloro-4-fluorophenyl)methyl]-4-(2-fluorophenyl)-2-piperazin-1-ylbenzimidazole
CID 153290712

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(2,6-diazaspiro[3.3]heptan-2-yl)-4-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]benzimidazole?
The IUPAC name of 6-chloro-2-(2,6-diazaspiro[3.3]heptan-2-yl)-4-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]benzimidazole (CID 134814235) is 6-chloro-2-(2,6-diazaspiro[3.3]heptan-2-yl)-4-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]benzimidazole.
What is the SMILES notation for 6-chloro-2-(2,6-diazaspiro[3.3]heptan-2-yl)-4-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]benzimidazole?
The canonical SMILES for 6-chloro-2-(2,6-diazaspiro[3.3]heptan-2-yl)-4-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]benzimidazole is Cc1cc(Cn2c(N3CC4(CNC4)C3)nc3c(-c4c(C)n[nH]c4C)cc(Cl)cc32)cc(C)c1F.
What is the InChIKey of 6-chloro-2-(2,6-diazaspiro[3.3]heptan-2-yl)-4-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]benzimidazole?
The InChIKey is WYYRAJGTUGUYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClFN6/c1-14-5-18(6-15(2)23(14)28)9-34-21-8-19(27)7-20(22-16(3)31-32-17(22)4)24(21)30-25(34)33-12-26(13-33)10-29-11-26/h5-8,29H,9-13H2,1-4H3,(H,31,32).
What are the key properties of 6-chloro-2-(2,6-diazaspiro[3.3]heptan-2-yl)-4-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]benzimidazole?
6-chloro-2-(2,6-diazaspiro[3.3]heptan-2-yl)-4-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]benzimidazole has a molecular weight of 479.00 g/mol, XLogP of 4.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(2,6-diazaspiro[3.3]heptan-2-yl)-4-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]benzimidazole is sourced from PubChem (CID 134814235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).