1-[2-(2,4-difluoro-6-methylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-methyl-6-(5-methyl-1H-1,2,4-triazol-3-yl)-5H-cyclopenta[b]pyridin-4-one

C28H26F2N4O3 — CID 159197299

IUPAC1-[2-(2,4-difluoro-6-methylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-methyl-6-(5-methyl-1H-1,2,4-triazol-3-yl)-5H-cyclopenta[b]pyridin-4-one
SMILESCc1nc(C2=Cc3c(c(=O)c(C)cn3-c3cc(C(C)(C)O)ccc3Oc3c(C)cc(F)cc3F)C2)n[nH]1
InChIInChI=1S/C28H26F2N4O3/c1-14-8-19(29)12-21(30)26(14)37-24-7-6-18(28(4,5)36)11-23(24)34-13-15(2)25(35)20-9-17(10-22(20)34)27-31-16(3)32-33-27/h6-8,10-13,36H,9H2,1-5H3,(H,31,32,33)
InChIKeyKOVDDGHMNFYRBG-UHFFFAOYSA-N
MW504.54 g/mol
LogP5.28
Rot. Bonds5

About 1-[2-(2,4-difluoro-6-methylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-methyl-6-(5-methyl-1H-1,2,4-triazol-3-yl)-5H-cyclopenta[b]pyridin-4-one

1-[2-(2,4-difluoro-6-methylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-methyl-6-(5-methyl-1H-1,2,4-triazol-3-yl)-5H-cyclopenta[b]pyridin-4-one (PubChem CID 159197299) has the molecular formula C28H26F2N4O3 and a molecular weight of 504.54 g/mol. Its IUPAC name is 1-[2-(2,4-difluoro-6-methylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-methyl-6-(5-methyl-1H-1,2,4-triazol-3-yl)-5H-cyclopenta[b]pyridin-4-one.

Molecular Properties

Compound Name1-[2-(2,4-difluoro-6-methylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-methyl-6-(5-methyl-1H-1,2,4-triazol-3-yl)-5H-cyclopenta[b]pyridin-4-one
PubChem CID159197299
Molecular FormulaC28H26F2N4O3
Molecular Weight504.54 g/mol
Exact Mass504.20
IUPAC Name1-[2-(2,4-difluoro-6-methylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-methyl-6-(5-methyl-1H-1,2,4-triazol-3-yl)-5H-cyclopenta[b]pyridin-4-one
SMILESCc1nc(C2=Cc3c(c(=O)c(C)cn3-c3cc(C(C)(C)O)ccc3Oc3c(C)cc(F)cc3F)C2)n[nH]1
InChIInChI=1S/C28H26F2N4O3/c1-14-8-19(29)12-21(30)26(14)37-24-7-6-18(28(4,5)36)11-23(24)34-13-15(2)25(35)20-9-17(10-22(20)34)27-31-16(3)32-33-27/h6-8,10-13,36H,9H2,1-5H3,(H,31,32,33)
InChIKeyKOVDDGHMNFYRBG-UHFFFAOYSA-N
XLogP5.28
TPSA93.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.54
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[2-(2,4-difluoro-6-methylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-methyl-6-(5-methyl-1H-1,2,4-triazol-3-yl)-5H-cyclopenta[b]pyridin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-difluoro-6-methylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-methyl-6-(5-methyl-1H-1,2,4-triazol-3-yl)-5H-cyclopenta[b]pyridin-4-one?
The IUPAC name of 1-[2-(2,4-difluoro-6-methylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-methyl-6-(5-methyl-1H-1,2,4-triazol-3-yl)-5H-cyclopenta[b]pyridin-4-one (CID 159197299) is 1-[2-(2,4-difluoro-6-methylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-methyl-6-(5-methyl-1H-1,2,4-triazol-3-yl)-5H-cyclopenta[b]pyridin-4-one.
What is the SMILES notation for 1-[2-(2,4-difluoro-6-methylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-methyl-6-(5-methyl-1H-1,2,4-triazol-3-yl)-5H-cyclopenta[b]pyridin-4-one?
The canonical SMILES for 1-[2-(2,4-difluoro-6-methylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-methyl-6-(5-methyl-1H-1,2,4-triazol-3-yl)-5H-cyclopenta[b]pyridin-4-one is Cc1nc(C2=Cc3c(c(=O)c(C)cn3-c3cc(C(C)(C)O)ccc3Oc3c(C)cc(F)cc3F)C2)n[nH]1.
What is the InChIKey of 1-[2-(2,4-difluoro-6-methylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-methyl-6-(5-methyl-1H-1,2,4-triazol-3-yl)-5H-cyclopenta[b]pyridin-4-one?
The InChIKey is KOVDDGHMNFYRBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N4O3/c1-14-8-19(29)12-21(30)26(14)37-24-7-6-18(28(4,5)36)11-23(24)34-13-15(2)25(35)20-9-17(10-22(20)34)27-31-16(3)32-33-27/h6-8,10-13,36H,9H2,1-5H3,(H,31,32,33).
What are the key properties of 1-[2-(2,4-difluoro-6-methylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-methyl-6-(5-methyl-1H-1,2,4-triazol-3-yl)-5H-cyclopenta[b]pyridin-4-one?
1-[2-(2,4-difluoro-6-methylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-methyl-6-(5-methyl-1H-1,2,4-triazol-3-yl)-5H-cyclopenta[b]pyridin-4-one has a molecular weight of 504.54 g/mol, XLogP of 5.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-difluoro-6-methylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-methyl-6-(5-methyl-1H-1,2,4-triazol-3-yl)-5H-cyclopenta[b]pyridin-4-one is sourced from PubChem (CID 159197299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).