(2R)-2-[(1-benzylimidazol-4-yl)methyl]-5-[(1R,3S)-3-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]-4-oxopentanamide

C36H36Cl2N6O2 — CID 59727981

IUPAC(2R)-2-[(1-benzylimidazol-4-yl)methyl]-5-[(1R,3S)-3-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]-4-oxopentanamide
SMILESCC1(C)[C@@H](CC(=O)C[C@@H](Cc2cn(Cc3ccccc3)cn2)C(N)=O)C[C@@H]1c1cc(-c2cccnc2)nn1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C36H36Cl2N6O2/c1-36(2)26(15-29(45)14-25(35(39)46)13-27-21-43(22-41-27)20-23-7-4-3-5-8-23)16-30(36)34-18-33(24-9-6-12-40-19-24)42-44(34)28-10-11-31(37)32(38)17-28/h3-12,17-19,21-22,25-26,30H,13-16,20H2,1-2H3,(H2,39,46)/t25-,26+,30-/m1/s1
InChIKeyVOLCYDQAXUGFHS-DIIXFEDBSA-N
MW655.63 g/mol
LogP7.31
Rot. Bonds12

About (2R)-2-[(1-benzylimidazol-4-yl)methyl]-5-[(1R,3S)-3-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]-4-oxopentanamide

(2R)-2-[(1-benzylimidazol-4-yl)methyl]-5-[(1R,3S)-3-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]-4-oxopentanamide (PubChem CID 59727981) has the molecular formula C36H36Cl2N6O2 and a molecular weight of 655.63 g/mol. Its IUPAC name is (2R)-2-[(1-benzylimidazol-4-yl)methyl]-5-[(1R,3S)-3-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]-4-oxopentanamide.

Molecular Properties

Compound Name(2R)-2-[(1-benzylimidazol-4-yl)methyl]-5-[(1R,3S)-3-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]-4-oxopentanamide
PubChem CID59727981
Molecular FormulaC36H36Cl2N6O2
Molecular Weight655.63 g/mol
Exact Mass654.23
IUPAC Name(2R)-2-[(1-benzylimidazol-4-yl)methyl]-5-[(1R,3S)-3-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]-4-oxopentanamide
SMILESCC1(C)[C@@H](CC(=O)C[C@@H](Cc2cn(Cc3ccccc3)cn2)C(N)=O)C[C@@H]1c1cc(-c2cccnc2)nn1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C36H36Cl2N6O2/c1-36(2)26(15-29(45)14-25(35(39)46)13-27-21-43(22-41-27)20-23-7-4-3-5-8-23)16-30(36)34-18-33(24-9-6-12-40-19-24)42-44(34)28-10-11-31(37)32(38)17-28/h3-12,17-19,21-22,25-26,30H,13-16,20H2,1-2H3,(H2,39,46)/t25-,26+,30-/m1/s1
InChIKeyVOLCYDQAXUGFHS-DIIXFEDBSA-N
XLogP7.31
TPSA108.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.63
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2R)-2-[(1-benzylimidazol-4-yl)methyl]-5-[(1R,3S)-3-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]-4-oxopentanamide with MolForge

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Related Compounds

CID 166631570
CID 166631570
CID 90671588
CID 90671588
CID 56072215
CID 56072215
CID 59727966
CID 59727966
CID 59727989
CID 59727989
CID 135192419
CID 135192419
CID 53565345
CID 53565345
CID 55687679
CID 55687679
CID 56254702
CID 56254702
CID 56493943
CID 56493943

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1-benzylimidazol-4-yl)methyl]-5-[(1R,3S)-3-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]-4-oxopentanamide?
The IUPAC name of (2R)-2-[(1-benzylimidazol-4-yl)methyl]-5-[(1R,3S)-3-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]-4-oxopentanamide (CID 59727981) is (2R)-2-[(1-benzylimidazol-4-yl)methyl]-5-[(1R,3S)-3-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]-4-oxopentanamide.
What is the SMILES notation for (2R)-2-[(1-benzylimidazol-4-yl)methyl]-5-[(1R,3S)-3-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]-4-oxopentanamide?
The canonical SMILES for (2R)-2-[(1-benzylimidazol-4-yl)methyl]-5-[(1R,3S)-3-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]-4-oxopentanamide is CC1(C)[C@@H](CC(=O)C[C@@H](Cc2cn(Cc3ccccc3)cn2)C(N)=O)C[C@@H]1c1cc(-c2cccnc2)nn1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (2R)-2-[(1-benzylimidazol-4-yl)methyl]-5-[(1R,3S)-3-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]-4-oxopentanamide?
The InChIKey is VOLCYDQAXUGFHS-DIIXFEDBSA-N. The full InChI is InChI=1S/C36H36Cl2N6O2/c1-36(2)26(15-29(45)14-25(35(39)46)13-27-21-43(22-41-27)20-23-7-4-3-5-8-23)16-30(36)34-18-33(24-9-6-12-40-19-24)42-44(34)28-10-11-31(37)32(38)17-28/h3-12,17-19,21-22,25-26,30H,13-16,20H2,1-2H3,(H2,39,46)/t25-,26+,30-/m1/s1.
What are the key properties of (2R)-2-[(1-benzylimidazol-4-yl)methyl]-5-[(1R,3S)-3-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]-4-oxopentanamide?
(2R)-2-[(1-benzylimidazol-4-yl)methyl]-5-[(1R,3S)-3-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]-4-oxopentanamide has a molecular weight of 655.63 g/mol, XLogP of 7.31, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1-benzylimidazol-4-yl)methyl]-5-[(1R,3S)-3-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]-4-oxopentanamide is sourced from PubChem (CID 59727981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).