3-[(2-imino-3-methylimidazol-1-yl)methyl]-N-[1-(3-methylphenyl)cyclobutyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide

C28H29F3N6O — CID 146455752

IUPAC3-[(2-imino-3-methylimidazol-1-yl)methyl]-N-[1-(3-methylphenyl)cyclobutyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide
SMILES[H]/N=c1\n(C)ccn1Cc1cc(C(=O)NC2(c3cccc(C)c3)CCC2)cc(-c2cn(C)nc2C(F)(F)F)c1
InChIInChI=1S/C28H29F3N6O/c1-18-6-4-7-22(12-18)27(8-5-9-27)33-25(38)21-14-19(16-37-11-10-35(2)26(37)32)13-20(15-21)23-17-36(3)34-24(23)28(29,30)31/h4,6-7,10-15,17,32H,5,8-9,16H2,1-3H3,(H,33,38)/b32-26+
InChIKeyRPRGZZMBIJZKBP-HMZBKAONSA-N
MW522.58 g/mol
LogP4.89
Rot. Bonds6

About 3-[(2-imino-3-methylimidazol-1-yl)methyl]-N-[1-(3-methylphenyl)cyclobutyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide

3-[(2-imino-3-methylimidazol-1-yl)methyl]-N-[1-(3-methylphenyl)cyclobutyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide (PubChem CID 146455752) has the molecular formula C28H29F3N6O and a molecular weight of 522.58 g/mol. Its IUPAC name is 3-[(2-imino-3-methylimidazol-1-yl)methyl]-N-[1-(3-methylphenyl)cyclobutyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide.

Molecular Properties

Compound Name3-[(2-imino-3-methylimidazol-1-yl)methyl]-N-[1-(3-methylphenyl)cyclobutyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide
PubChem CID146455752
Molecular FormulaC28H29F3N6O
Molecular Weight522.58 g/mol
Exact Mass522.24
IUPAC Name3-[(2-imino-3-methylimidazol-1-yl)methyl]-N-[1-(3-methylphenyl)cyclobutyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide
SMILES[H]/N=c1\n(C)ccn1Cc1cc(C(=O)NC2(c3cccc(C)c3)CCC2)cc(-c2cn(C)nc2C(F)(F)F)c1
InChIInChI=1S/C28H29F3N6O/c1-18-6-4-7-22(12-18)27(8-5-9-27)33-25(38)21-14-19(16-37-11-10-35(2)26(37)32)13-20(15-21)23-17-36(3)34-24(23)28(29,30)31/h4,6-7,10-15,17,32H,5,8-9,16H2,1-3H3,(H,33,38)/b32-26+
InChIKeyRPRGZZMBIJZKBP-HMZBKAONSA-N
XLogP4.89
TPSA80.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.58
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

US10807959, Example 107
CID 146388304
US10807959, Example 106
CID 146388344
US10807959, Example 105
CID 146388357
US10807959, Example 109
CID 146388358
US10844044, Example 197
CID 146455700
US10844044, Example 322
CID 146455704
US10844044, Example 295
CID 146455714
US10844044, Example 293
CID 146455766
US10844044, Example 199
CID 146455776
US10844044, Example 162
CID 146455780
US10844044, Example 165
CID 146455822
US10844044, Example 336
CID 146455830

Frequently Asked Questions

What is the IUPAC name of 3-[(2-imino-3-methylimidazol-1-yl)methyl]-N-[1-(3-methylphenyl)cyclobutyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide?
The IUPAC name of 3-[(2-imino-3-methylimidazol-1-yl)methyl]-N-[1-(3-methylphenyl)cyclobutyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide (CID 146455752) is 3-[(2-imino-3-methylimidazol-1-yl)methyl]-N-[1-(3-methylphenyl)cyclobutyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide.
What is the SMILES notation for 3-[(2-imino-3-methylimidazol-1-yl)methyl]-N-[1-(3-methylphenyl)cyclobutyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide?
The canonical SMILES for 3-[(2-imino-3-methylimidazol-1-yl)methyl]-N-[1-(3-methylphenyl)cyclobutyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide is [H]/N=c1\n(C)ccn1Cc1cc(C(=O)NC2(c3cccc(C)c3)CCC2)cc(-c2cn(C)nc2C(F)(F)F)c1.
What is the InChIKey of 3-[(2-imino-3-methylimidazol-1-yl)methyl]-N-[1-(3-methylphenyl)cyclobutyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide?
The InChIKey is RPRGZZMBIJZKBP-HMZBKAONSA-N. The full InChI is InChI=1S/C28H29F3N6O/c1-18-6-4-7-22(12-18)27(8-5-9-27)33-25(38)21-14-19(16-37-11-10-35(2)26(37)32)13-20(15-21)23-17-36(3)34-24(23)28(29,30)31/h4,6-7,10-15,17,32H,5,8-9,16H2,1-3H3,(H,33,38)/b32-26+.
What are the key properties of 3-[(2-imino-3-methylimidazol-1-yl)methyl]-N-[1-(3-methylphenyl)cyclobutyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide?
3-[(2-imino-3-methylimidazol-1-yl)methyl]-N-[1-(3-methylphenyl)cyclobutyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide has a molecular weight of 522.58 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-imino-3-methylimidazol-1-yl)methyl]-N-[1-(3-methylphenyl)cyclobutyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide is sourced from PubChem (CID 146455752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).