7-bromo-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-2-carboxamide

C20H17BrN6O — CID 169227713

IUPAC7-bromo-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-2-carboxamide
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2ccc3ccc(Br)cc3n2)n1
InChIInChI=1S/C20H17BrN6O/c1-12(2)27-11-22-26-19(27)15-4-3-5-18(24-15)25-20(28)16-9-7-13-6-8-14(21)10-17(13)23-16/h3-12H,1-2H3,(H,24,25,28)
InChIKeyNSTURPSNNVPOIJ-UHFFFAOYSA-N
MW437.30 g/mol
LogP4.48
Rot. Bonds4

About 7-bromo-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-2-carboxamide

7-bromo-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-2-carboxamide (PubChem CID 169227713) has the molecular formula C20H17BrN6O and a molecular weight of 437.30 g/mol. Its IUPAC name is 7-bromo-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-2-carboxamide.

Molecular Properties

Compound Name7-bromo-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-2-carboxamide
PubChem CID169227713
Molecular FormulaC20H17BrN6O
Molecular Weight437.30 g/mol
Exact Mass436.06
IUPAC Name7-bromo-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-2-carboxamide
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2ccc3ccc(Br)cc3n2)n1
InChIInChI=1S/C20H17BrN6O/c1-12(2)27-11-22-26-19(27)15-4-3-5-18(24-15)25-20(28)16-9-7-13-6-8-14(21)10-17(13)23-16/h3-12H,1-2H3,(H,24,25,28)
InChIKeyNSTURPSNNVPOIJ-UHFFFAOYSA-N
XLogP4.48
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.30
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-2-carboxamide?
The IUPAC name of 7-bromo-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-2-carboxamide (CID 169227713) is 7-bromo-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-2-carboxamide.
What is the SMILES notation for 7-bromo-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-2-carboxamide?
The canonical SMILES for 7-bromo-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-2-carboxamide is CC(C)n1cnnc1-c1cccc(NC(=O)c2ccc3ccc(Br)cc3n2)n1.
What is the InChIKey of 7-bromo-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-2-carboxamide?
The InChIKey is NSTURPSNNVPOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN6O/c1-12(2)27-11-22-26-19(27)15-4-3-5-18(24-15)25-20(28)16-9-7-13-6-8-14(21)10-17(13)23-16/h3-12H,1-2H3,(H,24,25,28).
What are the key properties of 7-bromo-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-2-carboxamide?
7-bromo-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-2-carboxamide has a molecular weight of 437.30 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-2-carboxamide is sourced from PubChem (CID 169227713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).