N-[4-[(4-bromobenzoyl)amino]-2,5-dimethoxyphenyl]pyridine-3-carboxamide

C21H18BrN3O4 — CID 1428093

IUPACN-[4-[(4-bromobenzoyl)amino]-2,5-dimethoxyphenyl]pyridine-3-carboxamide
SMILESCOc1cc(NC(=O)c2cccnc2)c(OC)cc1NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C21H18BrN3O4/c1-28-18-11-17(25-21(27)14-4-3-9-23-12-14)19(29-2)10-16(18)24-20(26)13-5-7-15(22)8-6-13/h3-12H,1-2H3,(H,24,26)(H,25,27)
InChIKeyLMXQELANVLUPFX-UHFFFAOYSA-N
MW456.30 g/mol
LogP4.37
Rot. Bonds6

About N-[4-[(4-bromobenzoyl)amino]-2,5-dimethoxyphenyl]pyridine-3-carboxamide

N-[4-[(4-bromobenzoyl)amino]-2,5-dimethoxyphenyl]pyridine-3-carboxamide (PubChem CID 1428093) has the molecular formula C21H18BrN3O4 and a molecular weight of 456.30 g/mol. Its IUPAC name is N-[4-[(4-bromobenzoyl)amino]-2,5-dimethoxyphenyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[(4-bromobenzoyl)amino]-2,5-dimethoxyphenyl]pyridine-3-carboxamide
PubChem CID1428093
Molecular FormulaC21H18BrN3O4
Molecular Weight456.30 g/mol
Exact Mass455.05
IUPAC NameN-[4-[(4-bromobenzoyl)amino]-2,5-dimethoxyphenyl]pyridine-3-carboxamide
SMILESCOc1cc(NC(=O)c2cccnc2)c(OC)cc1NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C21H18BrN3O4/c1-28-18-11-17(25-21(27)14-4-3-9-23-12-14)19(29-2)10-16(18)24-20(26)13-5-7-15(22)8-6-13/h3-12H,1-2H3,(H,24,26)(H,25,27)
InChIKeyLMXQELANVLUPFX-UHFFFAOYSA-N
XLogP4.37
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.30
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-bromobenzoyl)amino]-2,5-dimethoxyphenyl]pyridine-3-carboxamide?
The IUPAC name of N-[4-[(4-bromobenzoyl)amino]-2,5-dimethoxyphenyl]pyridine-3-carboxamide (CID 1428093) is N-[4-[(4-bromobenzoyl)amino]-2,5-dimethoxyphenyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[4-[(4-bromobenzoyl)amino]-2,5-dimethoxyphenyl]pyridine-3-carboxamide?
The canonical SMILES for N-[4-[(4-bromobenzoyl)amino]-2,5-dimethoxyphenyl]pyridine-3-carboxamide is COc1cc(NC(=O)c2cccnc2)c(OC)cc1NC(=O)c1ccc(Br)cc1.
What is the InChIKey of N-[4-[(4-bromobenzoyl)amino]-2,5-dimethoxyphenyl]pyridine-3-carboxamide?
The InChIKey is LMXQELANVLUPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN3O4/c1-28-18-11-17(25-21(27)14-4-3-9-23-12-14)19(29-2)10-16(18)24-20(26)13-5-7-15(22)8-6-13/h3-12H,1-2H3,(H,24,26)(H,25,27).
What are the key properties of N-[4-[(4-bromobenzoyl)amino]-2,5-dimethoxyphenyl]pyridine-3-carboxamide?
N-[4-[(4-bromobenzoyl)amino]-2,5-dimethoxyphenyl]pyridine-3-carboxamide has a molecular weight of 456.30 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-bromobenzoyl)amino]-2,5-dimethoxyphenyl]pyridine-3-carboxamide is sourced from PubChem (CID 1428093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).