6-fluoro-3-oxo-2-propan-2-yl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindole-5-carboxamide

C22H23FN6O2 — CID 135388281

IUPAC6-fluoro-3-oxo-2-propan-2-yl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindole-5-carboxamide
SMILESCC(C)N1Cc2cc(F)c(C(=O)Nc3cccc(-c4nncn4C(C)C)n3)cc2C1=O
InChIInChI=1S/C22H23FN6O2/c1-12(2)28-10-14-8-17(23)16(9-15(14)22(28)31)21(30)26-19-7-5-6-18(25-19)20-27-24-11-29(20)13(3)4/h5-9,11-13H,10H2,1-4H3,(H,25,26,30)
InChIKeyBHEILXAOVMJWPQ-UHFFFAOYSA-N
MW422.46 g/mol
LogP3.68
Rot. Bonds5

About 6-fluoro-3-oxo-2-propan-2-yl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindole-5-carboxamide

6-fluoro-3-oxo-2-propan-2-yl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindole-5-carboxamide (PubChem CID 135388281) has the molecular formula C22H23FN6O2 and a molecular weight of 422.46 g/mol. Its IUPAC name is 6-fluoro-3-oxo-2-propan-2-yl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindole-5-carboxamide.

Molecular Properties

Compound Name6-fluoro-3-oxo-2-propan-2-yl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindole-5-carboxamide
PubChem CID135388281
Molecular FormulaC22H23FN6O2
Molecular Weight422.46 g/mol
Exact Mass422.19
IUPAC Name6-fluoro-3-oxo-2-propan-2-yl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindole-5-carboxamide
SMILESCC(C)N1Cc2cc(F)c(C(=O)Nc3cccc(-c4nncn4C(C)C)n3)cc2C1=O
InChIInChI=1S/C22H23FN6O2/c1-12(2)28-10-14-8-17(23)16(9-15(14)22(28)31)21(30)26-19-7-5-6-18(25-19)20-27-24-11-29(20)13(3)4/h5-9,11-13H,10H2,1-4H3,(H,25,26,30)
InChIKeyBHEILXAOVMJWPQ-UHFFFAOYSA-N
XLogP3.68
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-fluoro-3-oxo-2-propan-2-yl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-oxo-2-propan-2-yl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindole-5-carboxamide?
The IUPAC name of 6-fluoro-3-oxo-2-propan-2-yl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindole-5-carboxamide (CID 135388281) is 6-fluoro-3-oxo-2-propan-2-yl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindole-5-carboxamide.
What is the SMILES notation for 6-fluoro-3-oxo-2-propan-2-yl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindole-5-carboxamide?
The canonical SMILES for 6-fluoro-3-oxo-2-propan-2-yl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindole-5-carboxamide is CC(C)N1Cc2cc(F)c(C(=O)Nc3cccc(-c4nncn4C(C)C)n3)cc2C1=O.
What is the InChIKey of 6-fluoro-3-oxo-2-propan-2-yl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindole-5-carboxamide?
The InChIKey is BHEILXAOVMJWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O2/c1-12(2)28-10-14-8-17(23)16(9-15(14)22(28)31)21(30)26-19-7-5-6-18(25-19)20-27-24-11-29(20)13(3)4/h5-9,11-13H,10H2,1-4H3,(H,25,26,30).
What are the key properties of 6-fluoro-3-oxo-2-propan-2-yl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindole-5-carboxamide?
6-fluoro-3-oxo-2-propan-2-yl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindole-5-carboxamide has a molecular weight of 422.46 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-oxo-2-propan-2-yl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindole-5-carboxamide is sourced from PubChem (CID 135388281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).