3-N-[3-bromo-2-(methoxymethyl)-6-methylphenyl]-2-N-(cyclopropylmethyl)-6-methylpyridine-2,3-dicarboxamide

C21H24BrN3O3 — CID 70159837

IUPAC3-N-[3-bromo-2-(methoxymethyl)-6-methylphenyl]-2-N-(cyclopropylmethyl)-6-methylpyridine-2,3-dicarboxamide
SMILESCOCc1c(Br)ccc(C)c1NC(=O)c1ccc(C)nc1C(=O)NCC1CC1
InChIInChI=1S/C21H24BrN3O3/c1-12-4-9-17(22)16(11-28-3)18(12)25-20(26)15-8-5-13(2)24-19(15)21(27)23-10-14-6-7-14/h4-5,8-9,14H,6-7,10-11H2,1-3H3,(H,23,27)(H,25,26)
InChIKeyRRBVBIAFBFTIHR-UHFFFAOYSA-N
MW446.35 g/mol
LogP4.00
Rot. Bonds7

About 3-N-[3-bromo-2-(methoxymethyl)-6-methylphenyl]-2-N-(cyclopropylmethyl)-6-methylpyridine-2,3-dicarboxamide

3-N-[3-bromo-2-(methoxymethyl)-6-methylphenyl]-2-N-(cyclopropylmethyl)-6-methylpyridine-2,3-dicarboxamide (PubChem CID 70159837) has the molecular formula C21H24BrN3O3 and a molecular weight of 446.35 g/mol. Its IUPAC name is 3-N-[3-bromo-2-(methoxymethyl)-6-methylphenyl]-2-N-(cyclopropylmethyl)-6-methylpyridine-2,3-dicarboxamide.

Molecular Properties

Compound Name3-N-[3-bromo-2-(methoxymethyl)-6-methylphenyl]-2-N-(cyclopropylmethyl)-6-methylpyridine-2,3-dicarboxamide
PubChem CID70159837
Molecular FormulaC21H24BrN3O3
Molecular Weight446.35 g/mol
Exact Mass445.10
IUPAC Name3-N-[3-bromo-2-(methoxymethyl)-6-methylphenyl]-2-N-(cyclopropylmethyl)-6-methylpyridine-2,3-dicarboxamide
SMILESCOCc1c(Br)ccc(C)c1NC(=O)c1ccc(C)nc1C(=O)NCC1CC1
InChIInChI=1S/C21H24BrN3O3/c1-12-4-9-17(22)16(11-28-3)18(12)25-20(26)15-8-5-13(2)24-19(15)21(27)23-10-14-6-7-14/h4-5,8-9,14H,6-7,10-11H2,1-3H3,(H,23,27)(H,25,26)
InChIKeyRRBVBIAFBFTIHR-UHFFFAOYSA-N
XLogP4.00
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.35
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-N-[3-bromo-2-(methoxymethyl)-6-methylphenyl]-2-N-(cyclopropylmethyl)-6-methylpyridine-2,3-dicarboxamide?
The IUPAC name of 3-N-[3-bromo-2-(methoxymethyl)-6-methylphenyl]-2-N-(cyclopropylmethyl)-6-methylpyridine-2,3-dicarboxamide (CID 70159837) is 3-N-[3-bromo-2-(methoxymethyl)-6-methylphenyl]-2-N-(cyclopropylmethyl)-6-methylpyridine-2,3-dicarboxamide.
What is the SMILES notation for 3-N-[3-bromo-2-(methoxymethyl)-6-methylphenyl]-2-N-(cyclopropylmethyl)-6-methylpyridine-2,3-dicarboxamide?
The canonical SMILES for 3-N-[3-bromo-2-(methoxymethyl)-6-methylphenyl]-2-N-(cyclopropylmethyl)-6-methylpyridine-2,3-dicarboxamide is COCc1c(Br)ccc(C)c1NC(=O)c1ccc(C)nc1C(=O)NCC1CC1.
What is the InChIKey of 3-N-[3-bromo-2-(methoxymethyl)-6-methylphenyl]-2-N-(cyclopropylmethyl)-6-methylpyridine-2,3-dicarboxamide?
The InChIKey is RRBVBIAFBFTIHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN3O3/c1-12-4-9-17(22)16(11-28-3)18(12)25-20(26)15-8-5-13(2)24-19(15)21(27)23-10-14-6-7-14/h4-5,8-9,14H,6-7,10-11H2,1-3H3,(H,23,27)(H,25,26).
What are the key properties of 3-N-[3-bromo-2-(methoxymethyl)-6-methylphenyl]-2-N-(cyclopropylmethyl)-6-methylpyridine-2,3-dicarboxamide?
3-N-[3-bromo-2-(methoxymethyl)-6-methylphenyl]-2-N-(cyclopropylmethyl)-6-methylpyridine-2,3-dicarboxamide has a molecular weight of 446.35 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[3-bromo-2-(methoxymethyl)-6-methylphenyl]-2-N-(cyclopropylmethyl)-6-methylpyridine-2,3-dicarboxamide is sourced from PubChem (CID 70159837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).