N-(5-bromo-2-pyridinyl)-2-[2-[2-fluoro-4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-2-oxoethyl]-5-methylbenzamide

C25H22BrFN4O2 — CID 59585415

IUPACN-(5-bromo-2-pyridinyl)-2-[2-[2-fluoro-4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-2-oxoethyl]-5-methylbenzamide
SMILESCc1ccc(CC(=O)c2ccc(C3=NCCN3C)cc2F)c(C(=O)Nc2ccc(Br)cn2)c1
InChIInChI=1S/C25H22BrFN4O2/c1-15-3-4-16(20(11-15)25(33)30-23-8-6-18(26)14-29-23)13-22(32)19-7-5-17(12-21(19)27)24-28-9-10-31(24)2/h3-8,11-12,14H,9-10,13H2,1-2H3,(H,29,30,33)
InChIKeyOXJXNZFBUYLYHE-UHFFFAOYSA-N
MW509.38 g/mol
LogP4.66
Rot. Bonds6

About N-(5-bromo-2-pyridinyl)-2-[2-[2-fluoro-4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-2-oxoethyl]-5-methylbenzamide

N-(5-bromo-2-pyridinyl)-2-[2-[2-fluoro-4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-2-oxoethyl]-5-methylbenzamide (PubChem CID 59585415) has the molecular formula C25H22BrFN4O2 and a molecular weight of 509.38 g/mol. Its IUPAC name is N-(5-bromo-2-pyridinyl)-2-[2-[2-fluoro-4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-2-oxoethyl]-5-methylbenzamide.

Molecular Properties

Compound NameN-(5-bromo-2-pyridinyl)-2-[2-[2-fluoro-4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-2-oxoethyl]-5-methylbenzamide
PubChem CID59585415
Molecular FormulaC25H22BrFN4O2
Molecular Weight509.38 g/mol
Exact Mass508.09
IUPAC NameN-(5-bromo-2-pyridinyl)-2-[2-[2-fluoro-4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-2-oxoethyl]-5-methylbenzamide
SMILESCc1ccc(CC(=O)c2ccc(C3=NCCN3C)cc2F)c(C(=O)Nc2ccc(Br)cn2)c1
InChIInChI=1S/C25H22BrFN4O2/c1-15-3-4-16(20(11-15)25(33)30-23-8-6-18(26)14-29-23)13-22(32)19-7-5-17(12-21(19)27)24-28-9-10-31(24)2/h3-8,11-12,14H,9-10,13H2,1-2H3,(H,29,30,33)
InChIKeyOXJXNZFBUYLYHE-UHFFFAOYSA-N
XLogP4.66
TPSA74.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.38
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-pyridinyl)-2-[2-[2-fluoro-4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-2-oxoethyl]-5-methylbenzamide?
The IUPAC name of N-(5-bromo-2-pyridinyl)-2-[2-[2-fluoro-4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-2-oxoethyl]-5-methylbenzamide (CID 59585415) is N-(5-bromo-2-pyridinyl)-2-[2-[2-fluoro-4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-2-oxoethyl]-5-methylbenzamide.
What is the SMILES notation for N-(5-bromo-2-pyridinyl)-2-[2-[2-fluoro-4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-2-oxoethyl]-5-methylbenzamide?
The canonical SMILES for N-(5-bromo-2-pyridinyl)-2-[2-[2-fluoro-4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-2-oxoethyl]-5-methylbenzamide is Cc1ccc(CC(=O)c2ccc(C3=NCCN3C)cc2F)c(C(=O)Nc2ccc(Br)cn2)c1.
What is the InChIKey of N-(5-bromo-2-pyridinyl)-2-[2-[2-fluoro-4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-2-oxoethyl]-5-methylbenzamide?
The InChIKey is OXJXNZFBUYLYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrFN4O2/c1-15-3-4-16(20(11-15)25(33)30-23-8-6-18(26)14-29-23)13-22(32)19-7-5-17(12-21(19)27)24-28-9-10-31(24)2/h3-8,11-12,14H,9-10,13H2,1-2H3,(H,29,30,33).
What are the key properties of N-(5-bromo-2-pyridinyl)-2-[2-[2-fluoro-4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-2-oxoethyl]-5-methylbenzamide?
N-(5-bromo-2-pyridinyl)-2-[2-[2-fluoro-4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-2-oxoethyl]-5-methylbenzamide has a molecular weight of 509.38 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-pyridinyl)-2-[2-[2-fluoro-4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-2-oxoethyl]-5-methylbenzamide is sourced from PubChem (CID 59585415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).