N-[5-[5-chloro-2-methyl-4-[1-[[3-[(1-methyl-5-phenylimidazol-2-yl)carbamoyl]phenyl]methyl]pyrazol-3-yl]phenyl]-1-methylimidazol-2-yl]-3-(pyrazol-1-ylmethyl)benzamide

C43H37ClN10O2 — CID 154681686

IUPACN-[5-[5-chloro-2-methyl-4-[1-[[3-[(1-methyl-5-phenylimidazol-2-yl)carbamoyl]phenyl]methyl]pyrazol-3-yl]phenyl]-1-methylimidazol-2-yl]-3-(pyrazol-1-ylmethyl)benzamide
SMILESCc1cc(-c2ccn(Cc3cccc(C(=O)Nc4ncc(-c5ccccc5)n4C)c3)n2)c(Cl)cc1-c1cnc(NC(=O)c2cccc(Cn3cccn3)c2)n1C
InChIInChI=1S/C43H37ClN10O2/c1-28-20-35(36(44)23-34(28)39-25-46-43(52(39)3)49-41(56)32-14-7-10-29(21-32)26-53-18-9-17-47-53)37-16-19-54(50-37)27-30-11-8-15-33(22-30)40(55)48-42-45-24-38(51(42)2)31-12-5-4-6-13-31/h4-25H,26-27H2,1-3H3,(H,45,48,55)(H,46,49,56)
InChIKeyOXIONANCJNJVCL-UHFFFAOYSA-N
MW761.29 g/mol
LogP8.11
Rot. Bonds11

About N-[5-[5-chloro-2-methyl-4-[1-[[3-[(1-methyl-5-phenylimidazol-2-yl)carbamoyl]phenyl]methyl]pyrazol-3-yl]phenyl]-1-methylimidazol-2-yl]-3-(pyrazol-1-ylmethyl)benzamide

N-[5-[5-chloro-2-methyl-4-[1-[[3-[(1-methyl-5-phenylimidazol-2-yl)carbamoyl]phenyl]methyl]pyrazol-3-yl]phenyl]-1-methylimidazol-2-yl]-3-(pyrazol-1-ylmethyl)benzamide (PubChem CID 154681686) has the molecular formula C43H37ClN10O2 and a molecular weight of 761.29 g/mol. Its IUPAC name is N-[5-[5-chloro-2-methyl-4-[1-[[3-[(1-methyl-5-phenylimidazol-2-yl)carbamoyl]phenyl]methyl]pyrazol-3-yl]phenyl]-1-methylimidazol-2-yl]-3-(pyrazol-1-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[5-[5-chloro-2-methyl-4-[1-[[3-[(1-methyl-5-phenylimidazol-2-yl)carbamoyl]phenyl]methyl]pyrazol-3-yl]phenyl]-1-methylimidazol-2-yl]-3-(pyrazol-1-ylmethyl)benzamide
PubChem CID154681686
Molecular FormulaC43H37ClN10O2
Molecular Weight761.29 g/mol
Exact Mass760.28
IUPAC NameN-[5-[5-chloro-2-methyl-4-[1-[[3-[(1-methyl-5-phenylimidazol-2-yl)carbamoyl]phenyl]methyl]pyrazol-3-yl]phenyl]-1-methylimidazol-2-yl]-3-(pyrazol-1-ylmethyl)benzamide
SMILESCc1cc(-c2ccn(Cc3cccc(C(=O)Nc4ncc(-c5ccccc5)n4C)c3)n2)c(Cl)cc1-c1cnc(NC(=O)c2cccc(Cn3cccn3)c2)n1C
InChIInChI=1S/C43H37ClN10O2/c1-28-20-35(36(44)23-34(28)39-25-46-43(52(39)3)49-41(56)32-14-7-10-29(21-32)26-53-18-9-17-47-53)37-16-19-54(50-37)27-30-11-8-15-33(22-30)40(55)48-42-45-24-38(51(42)2)31-12-5-4-6-13-31/h4-25H,26-27H2,1-3H3,(H,45,48,55)(H,46,49,56)
InChIKeyOXIONANCJNJVCL-UHFFFAOYSA-N
XLogP8.11
TPSA129.48 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.29
LogP ≤ 58.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[5-[5-chloro-2-methyl-4-[1-[[3-[(1-methyl-5-phenylimidazol-2-yl)carbamoyl]phenyl]methyl]pyrazol-3-yl]phenyl]-1-methylimidazol-2-yl]-3-(pyrazol-1-ylmethyl)benzamide?
The IUPAC name of N-[5-[5-chloro-2-methyl-4-[1-[[3-[(1-methyl-5-phenylimidazol-2-yl)carbamoyl]phenyl]methyl]pyrazol-3-yl]phenyl]-1-methylimidazol-2-yl]-3-(pyrazol-1-ylmethyl)benzamide (CID 154681686) is N-[5-[5-chloro-2-methyl-4-[1-[[3-[(1-methyl-5-phenylimidazol-2-yl)carbamoyl]phenyl]methyl]pyrazol-3-yl]phenyl]-1-methylimidazol-2-yl]-3-(pyrazol-1-ylmethyl)benzamide.
What is the SMILES notation for N-[5-[5-chloro-2-methyl-4-[1-[[3-[(1-methyl-5-phenylimidazol-2-yl)carbamoyl]phenyl]methyl]pyrazol-3-yl]phenyl]-1-methylimidazol-2-yl]-3-(pyrazol-1-ylmethyl)benzamide?
The canonical SMILES for N-[5-[5-chloro-2-methyl-4-[1-[[3-[(1-methyl-5-phenylimidazol-2-yl)carbamoyl]phenyl]methyl]pyrazol-3-yl]phenyl]-1-methylimidazol-2-yl]-3-(pyrazol-1-ylmethyl)benzamide is Cc1cc(-c2ccn(Cc3cccc(C(=O)Nc4ncc(-c5ccccc5)n4C)c3)n2)c(Cl)cc1-c1cnc(NC(=O)c2cccc(Cn3cccn3)c2)n1C.
What is the InChIKey of N-[5-[5-chloro-2-methyl-4-[1-[[3-[(1-methyl-5-phenylimidazol-2-yl)carbamoyl]phenyl]methyl]pyrazol-3-yl]phenyl]-1-methylimidazol-2-yl]-3-(pyrazol-1-ylmethyl)benzamide?
The InChIKey is OXIONANCJNJVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H37ClN10O2/c1-28-20-35(36(44)23-34(28)39-25-46-43(52(39)3)49-41(56)32-14-7-10-29(21-32)26-53-18-9-17-47-53)37-16-19-54(50-37)27-30-11-8-15-33(22-30)40(55)48-42-45-24-38(51(42)2)31-12-5-4-6-13-31/h4-25H,26-27H2,1-3H3,(H,45,48,55)(H,46,49,56).
What are the key properties of N-[5-[5-chloro-2-methyl-4-[1-[[3-[(1-methyl-5-phenylimidazol-2-yl)carbamoyl]phenyl]methyl]pyrazol-3-yl]phenyl]-1-methylimidazol-2-yl]-3-(pyrazol-1-ylmethyl)benzamide?
N-[5-[5-chloro-2-methyl-4-[1-[[3-[(1-methyl-5-phenylimidazol-2-yl)carbamoyl]phenyl]methyl]pyrazol-3-yl]phenyl]-1-methylimidazol-2-yl]-3-(pyrazol-1-ylmethyl)benzamide has a molecular weight of 761.29 g/mol, XLogP of 8.11, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[5-chloro-2-methyl-4-[1-[[3-[(1-methyl-5-phenylimidazol-2-yl)carbamoyl]phenyl]methyl]pyrazol-3-yl]phenyl]-1-methylimidazol-2-yl]-3-(pyrazol-1-ylmethyl)benzamide is sourced from PubChem (CID 154681686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).