4-[2-[1-acetyl-3-(1H-pyrazolo[4,5-b]pyridin-5-yloxy)cyclobutyl]phenyl]butan-2-one;1,1,1-trifluoro-3-methyl-2-propoxybutane

C30H38F3N3O4 — CID 176975599

IUPAC4-[2-[1-acetyl-3-(1H-pyrazolo[4,5-b]pyridin-5-yloxy)cyclobutyl]phenyl]butan-2-one;1,1,1-trifluoro-3-methyl-2-propoxybutane
SMILESCC(=O)CCc1ccccc1C1(C(C)=O)CC(Oc2ccc3[nH]ncc3n2)C1.CCCOC(C(C)C)C(F)(F)F
InChIInChI=1S/C22H23N3O3.C8H15F3O/c1-14(26)7-8-16-5-3-4-6-18(16)22(15(2)27)11-17(12-22)28-21-10-9-19-20(24-21)13-23-25-19;1-4-5-12-7(6(2)3)8(9,10)11/h3-6,9-10,13,17H,7-8,11-12H2,1-2H3,(H,23,25);6-7H,4-5H2,1-3H3
InChIKeyVBDFALBCQDYUOH-UHFFFAOYSA-N
MW561.65 g/mol
LogP6.55
Rot. Bonds11

About 4-[2-[1-acetyl-3-(1H-pyrazolo[4,5-b]pyridin-5-yloxy)cyclobutyl]phenyl]butan-2-one;1,1,1-trifluoro-3-methyl-2-propoxybutane

4-[2-[1-acetyl-3-(1H-pyrazolo[4,5-b]pyridin-5-yloxy)cyclobutyl]phenyl]butan-2-one;1,1,1-trifluoro-3-methyl-2-propoxybutane (PubChem CID 176975599) has the molecular formula C30H38F3N3O4 and a molecular weight of 561.65 g/mol. Its IUPAC name is 4-[2-[1-acetyl-3-(1H-pyrazolo[4,5-b]pyridin-5-yloxy)cyclobutyl]phenyl]butan-2-one;1,1,1-trifluoro-3-methyl-2-propoxybutane.

Molecular Properties

Compound Name4-[2-[1-acetyl-3-(1H-pyrazolo[4,5-b]pyridin-5-yloxy)cyclobutyl]phenyl]butan-2-one;1,1,1-trifluoro-3-methyl-2-propoxybutane
PubChem CID176975599
Molecular FormulaC30H38F3N3O4
Molecular Weight561.65 g/mol
Exact Mass561.28
IUPAC Name4-[2-[1-acetyl-3-(1H-pyrazolo[4,5-b]pyridin-5-yloxy)cyclobutyl]phenyl]butan-2-one;1,1,1-trifluoro-3-methyl-2-propoxybutane
SMILESCC(=O)CCc1ccccc1C1(C(C)=O)CC(Oc2ccc3[nH]ncc3n2)C1.CCCOC(C(C)C)C(F)(F)F
InChIInChI=1S/C22H23N3O3.C8H15F3O/c1-14(26)7-8-16-5-3-4-6-18(16)22(15(2)27)11-17(12-22)28-21-10-9-19-20(24-21)13-23-25-19;1-4-5-12-7(6(2)3)8(9,10)11/h3-6,9-10,13,17H,7-8,11-12H2,1-2H3,(H,23,25);6-7H,4-5H2,1-3H3
InChIKeyVBDFALBCQDYUOH-UHFFFAOYSA-N
XLogP6.55
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.65
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-acetyl-3-(1H-pyrazolo[4,5-b]pyridin-5-yloxy)cyclobutyl]phenyl]butan-2-one;1,1,1-trifluoro-3-methyl-2-propoxybutane?
The IUPAC name of 4-[2-[1-acetyl-3-(1H-pyrazolo[4,5-b]pyridin-5-yloxy)cyclobutyl]phenyl]butan-2-one;1,1,1-trifluoro-3-methyl-2-propoxybutane (CID 176975599) is 4-[2-[1-acetyl-3-(1H-pyrazolo[4,5-b]pyridin-5-yloxy)cyclobutyl]phenyl]butan-2-one;1,1,1-trifluoro-3-methyl-2-propoxybutane.
What is the SMILES notation for 4-[2-[1-acetyl-3-(1H-pyrazolo[4,5-b]pyridin-5-yloxy)cyclobutyl]phenyl]butan-2-one;1,1,1-trifluoro-3-methyl-2-propoxybutane?
The canonical SMILES for 4-[2-[1-acetyl-3-(1H-pyrazolo[4,5-b]pyridin-5-yloxy)cyclobutyl]phenyl]butan-2-one;1,1,1-trifluoro-3-methyl-2-propoxybutane is CC(=O)CCc1ccccc1C1(C(C)=O)CC(Oc2ccc3[nH]ncc3n2)C1.CCCOC(C(C)C)C(F)(F)F.
What is the InChIKey of 4-[2-[1-acetyl-3-(1H-pyrazolo[4,5-b]pyridin-5-yloxy)cyclobutyl]phenyl]butan-2-one;1,1,1-trifluoro-3-methyl-2-propoxybutane?
The InChIKey is VBDFALBCQDYUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3.C8H15F3O/c1-14(26)7-8-16-5-3-4-6-18(16)22(15(2)27)11-17(12-22)28-21-10-9-19-20(24-21)13-23-25-19;1-4-5-12-7(6(2)3)8(9,10)11/h3-6,9-10,13,17H,7-8,11-12H2,1-2H3,(H,23,25);6-7H,4-5H2,1-3H3.
What are the key properties of 4-[2-[1-acetyl-3-(1H-pyrazolo[4,5-b]pyridin-5-yloxy)cyclobutyl]phenyl]butan-2-one;1,1,1-trifluoro-3-methyl-2-propoxybutane?
4-[2-[1-acetyl-3-(1H-pyrazolo[4,5-b]pyridin-5-yloxy)cyclobutyl]phenyl]butan-2-one;1,1,1-trifluoro-3-methyl-2-propoxybutane has a molecular weight of 561.65 g/mol, XLogP of 6.55, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-acetyl-3-(1H-pyrazolo[4,5-b]pyridin-5-yloxy)cyclobutyl]phenyl]butan-2-one;1,1,1-trifluoro-3-methyl-2-propoxybutane is sourced from PubChem (CID 176975599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).