6-(1-ethyl-4-fluoroindazol-6-yl)-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)pentan-3-yl]-1H-pyridin-2-one

C22H25FN6O — CID 137477673

IUPAC6-(1-ethyl-4-fluoroindazol-6-yl)-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)pentan-3-yl]-1H-pyridin-2-one
SMILESCCn1ncc2c(F)cc(-c3ccc(C(CC)(CC)c4n[nH]c(C)n4)c(=O)[nH]3)cc21
InChIInChI=1S/C22H25FN6O/c1-5-22(6-2,21-25-13(4)27-28-21)16-8-9-18(26-20(16)30)14-10-17(23)15-12-24-29(7-3)19(15)11-14/h8-12H,5-7H2,1-4H3,(H,26,30)(H,25,27,28)
InChIKeyQNKDNTXTBBMFAT-UHFFFAOYSA-N
MW408.48 g/mol
LogP4.08
Rot. Bonds6

About 6-(1-ethyl-4-fluoroindazol-6-yl)-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)pentan-3-yl]-1H-pyridin-2-one

6-(1-ethyl-4-fluoroindazol-6-yl)-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)pentan-3-yl]-1H-pyridin-2-one (PubChem CID 137477673) has the molecular formula C22H25FN6O and a molecular weight of 408.48 g/mol. Its IUPAC name is 6-(1-ethyl-4-fluoroindazol-6-yl)-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)pentan-3-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name6-(1-ethyl-4-fluoroindazol-6-yl)-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)pentan-3-yl]-1H-pyridin-2-one
PubChem CID137477673
Molecular FormulaC22H25FN6O
Molecular Weight408.48 g/mol
Exact Mass408.21
IUPAC Name6-(1-ethyl-4-fluoroindazol-6-yl)-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)pentan-3-yl]-1H-pyridin-2-one
SMILESCCn1ncc2c(F)cc(-c3ccc(C(CC)(CC)c4n[nH]c(C)n4)c(=O)[nH]3)cc21
InChIInChI=1S/C22H25FN6O/c1-5-22(6-2,21-25-13(4)27-28-21)16-8-9-18(26-20(16)30)14-10-17(23)15-12-24-29(7-3)19(15)11-14/h8-12H,5-7H2,1-4H3,(H,26,30)(H,25,27,28)
InChIKeyQNKDNTXTBBMFAT-UHFFFAOYSA-N
XLogP4.08
TPSA92.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(1-ethyl-4-fluoroindazol-6-yl)-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)pentan-3-yl]-1H-pyridin-2-one?
The IUPAC name of 6-(1-ethyl-4-fluoroindazol-6-yl)-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)pentan-3-yl]-1H-pyridin-2-one (CID 137477673) is 6-(1-ethyl-4-fluoroindazol-6-yl)-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)pentan-3-yl]-1H-pyridin-2-one.
What is the SMILES notation for 6-(1-ethyl-4-fluoroindazol-6-yl)-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)pentan-3-yl]-1H-pyridin-2-one?
The canonical SMILES for 6-(1-ethyl-4-fluoroindazol-6-yl)-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)pentan-3-yl]-1H-pyridin-2-one is CCn1ncc2c(F)cc(-c3ccc(C(CC)(CC)c4n[nH]c(C)n4)c(=O)[nH]3)cc21.
What is the InChIKey of 6-(1-ethyl-4-fluoroindazol-6-yl)-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)pentan-3-yl]-1H-pyridin-2-one?
The InChIKey is QNKDNTXTBBMFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6O/c1-5-22(6-2,21-25-13(4)27-28-21)16-8-9-18(26-20(16)30)14-10-17(23)15-12-24-29(7-3)19(15)11-14/h8-12H,5-7H2,1-4H3,(H,26,30)(H,25,27,28).
What are the key properties of 6-(1-ethyl-4-fluoroindazol-6-yl)-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)pentan-3-yl]-1H-pyridin-2-one?
6-(1-ethyl-4-fluoroindazol-6-yl)-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)pentan-3-yl]-1H-pyridin-2-one has a molecular weight of 408.48 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-ethyl-4-fluoroindazol-6-yl)-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)pentan-3-yl]-1H-pyridin-2-one is sourced from PubChem (CID 137477673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).