N-(5-bromo-2-pyridinyl)-4-(1-ethyl-3-methylpyrazol-4-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

C22H24BrN5O2 — CID 4548456

IUPACN-(5-bromo-2-pyridinyl)-4-(1-ethyl-3-methylpyrazol-4-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
SMILESCCn1cc(C2C(C(=O)Nc3ccc(Br)cn3)=C(C)NC3=C2C(=O)CCC3)c(C)n1
InChIInChI=1S/C22H24BrN5O2/c1-4-28-11-15(12(2)27-28)20-19(22(30)26-18-9-8-14(23)10-24-18)13(3)25-16-6-5-7-17(29)21(16)20/h8-11,20,25H,4-7H2,1-3H3,(H,24,26,30)
InChIKeyWMSVCIYUKGQLET-UHFFFAOYSA-N
MW470.37 g/mol
LogP3.98
Rot. Bonds4

About N-(5-bromo-2-pyridinyl)-4-(1-ethyl-3-methylpyrazol-4-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

N-(5-bromo-2-pyridinyl)-4-(1-ethyl-3-methylpyrazol-4-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (PubChem CID 4548456) has the molecular formula C22H24BrN5O2 and a molecular weight of 470.37 g/mol. Its IUPAC name is N-(5-bromo-2-pyridinyl)-4-(1-ethyl-3-methylpyrazol-4-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

Molecular Properties

Compound NameN-(5-bromo-2-pyridinyl)-4-(1-ethyl-3-methylpyrazol-4-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
PubChem CID4548456
Molecular FormulaC22H24BrN5O2
Molecular Weight470.37 g/mol
Exact Mass469.11
IUPAC NameN-(5-bromo-2-pyridinyl)-4-(1-ethyl-3-methylpyrazol-4-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
SMILESCCn1cc(C2C(C(=O)Nc3ccc(Br)cn3)=C(C)NC3=C2C(=O)CCC3)c(C)n1
InChIInChI=1S/C22H24BrN5O2/c1-4-28-11-15(12(2)27-28)20-19(22(30)26-18-9-8-14(23)10-24-18)13(3)25-16-6-5-7-17(29)21(16)20/h8-11,20,25H,4-7H2,1-3H3,(H,24,26,30)
InChIKeyWMSVCIYUKGQLET-UHFFFAOYSA-N
XLogP3.98
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.37
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-pyridinyl)-4-(1-ethyl-3-methylpyrazol-4-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The IUPAC name of N-(5-bromo-2-pyridinyl)-4-(1-ethyl-3-methylpyrazol-4-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (CID 4548456) is N-(5-bromo-2-pyridinyl)-4-(1-ethyl-3-methylpyrazol-4-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.
What is the SMILES notation for N-(5-bromo-2-pyridinyl)-4-(1-ethyl-3-methylpyrazol-4-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The canonical SMILES for N-(5-bromo-2-pyridinyl)-4-(1-ethyl-3-methylpyrazol-4-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is CCn1cc(C2C(C(=O)Nc3ccc(Br)cn3)=C(C)NC3=C2C(=O)CCC3)c(C)n1.
What is the InChIKey of N-(5-bromo-2-pyridinyl)-4-(1-ethyl-3-methylpyrazol-4-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The InChIKey is WMSVCIYUKGQLET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrN5O2/c1-4-28-11-15(12(2)27-28)20-19(22(30)26-18-9-8-14(23)10-24-18)13(3)25-16-6-5-7-17(29)21(16)20/h8-11,20,25H,4-7H2,1-3H3,(H,24,26,30).
What are the key properties of N-(5-bromo-2-pyridinyl)-4-(1-ethyl-3-methylpyrazol-4-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
N-(5-bromo-2-pyridinyl)-4-(1-ethyl-3-methylpyrazol-4-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide has a molecular weight of 470.37 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-pyridinyl)-4-(1-ethyl-3-methylpyrazol-4-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is sourced from PubChem (CID 4548456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).