5-bromo-N-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]pyridine-2-carboxamide

C23H19BrFN7O2 — CID 135347773

IUPAC5-bromo-N-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]pyridine-2-carboxamide
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2cc(NC(=O)c3ccc(Br)cn3)ccc2F)n1
InChIInChI=1S/C23H19BrFN7O2/c1-13(2)32-12-27-31-21(32)18-4-3-5-20(29-18)30-22(33)16-10-15(7-8-17(16)25)28-23(34)19-9-6-14(24)11-26-19/h3-13H,1-2H3,(H,28,34)(H,29,30,33)
InChIKeyPJSKYCSJMQJLIG-UHFFFAOYSA-N
MW524.35 g/mol
LogP4.72
Rot. Bonds6

About 5-bromo-N-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]pyridine-2-carboxamide

5-bromo-N-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]pyridine-2-carboxamide (PubChem CID 135347773) has the molecular formula C23H19BrFN7O2 and a molecular weight of 524.35 g/mol. Its IUPAC name is 5-bromo-N-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]pyridine-2-carboxamide
PubChem CID135347773
Molecular FormulaC23H19BrFN7O2
Molecular Weight524.35 g/mol
Exact Mass523.08
IUPAC Name5-bromo-N-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]pyridine-2-carboxamide
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2cc(NC(=O)c3ccc(Br)cn3)ccc2F)n1
InChIInChI=1S/C23H19BrFN7O2/c1-13(2)32-12-27-31-21(32)18-4-3-5-20(29-18)30-22(33)16-10-15(7-8-17(16)25)28-23(34)19-9-6-14(24)11-26-19/h3-13H,1-2H3,(H,28,34)(H,29,30,33)
InChIKeyPJSKYCSJMQJLIG-UHFFFAOYSA-N
XLogP4.72
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.35
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]pyridine-2-carboxamide?
The IUPAC name of 5-bromo-N-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]pyridine-2-carboxamide (CID 135347773) is 5-bromo-N-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]pyridine-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]pyridine-2-carboxamide?
The canonical SMILES for 5-bromo-N-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]pyridine-2-carboxamide is CC(C)n1cnnc1-c1cccc(NC(=O)c2cc(NC(=O)c3ccc(Br)cn3)ccc2F)n1.
What is the InChIKey of 5-bromo-N-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]pyridine-2-carboxamide?
The InChIKey is PJSKYCSJMQJLIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrFN7O2/c1-13(2)32-12-27-31-21(32)18-4-3-5-20(29-18)30-22(33)16-10-15(7-8-17(16)25)28-23(34)19-9-6-14(24)11-26-19/h3-13H,1-2H3,(H,28,34)(H,29,30,33).
What are the key properties of 5-bromo-N-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]pyridine-2-carboxamide?
5-bromo-N-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]pyridine-2-carboxamide has a molecular weight of 524.35 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 135347773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).