1-(4,4-difluorocyclohexyl)-6-[(1S,2S)-2-(2,2-dimethylmorpholine-4-carbonyl)cyclobutyl]-5H-pyrazolo[5,4-b]pyridin-4-one

C23H30F2N4O3 — CID 58416652

IUPAC1-(4,4-difluorocyclohexyl)-6-[(1S,2S)-2-(2,2-dimethylmorpholine-4-carbonyl)cyclobutyl]-5H-pyrazolo[5,4-b]pyridin-4-one
SMILESCC1(C)CN(C(=O)[C@H]2CC[C@@H]2C2=Nc3c(cnn3C3CCC(F)(F)CC3)C(=O)C2)CCO1
InChIInChI=1S/C23H30F2N4O3/c1-22(2)13-28(9-10-32-22)21(31)16-4-3-15(16)18-11-19(30)17-12-26-29(20(17)27-18)14-5-7-23(24,25)8-6-14/h12,14-16H,3-11,13H2,1-2H3/t15-,16-/m0/s1
InChIKeyZDWCNVHPFDYRDS-HOTGVXAUSA-N
MW448.51 g/mol
LogP3.96
Rot. Bonds3

About 1-(4,4-difluorocyclohexyl)-6-[(1S,2S)-2-(2,2-dimethylmorpholine-4-carbonyl)cyclobutyl]-5H-pyrazolo[5,4-b]pyridin-4-one

1-(4,4-difluorocyclohexyl)-6-[(1S,2S)-2-(2,2-dimethylmorpholine-4-carbonyl)cyclobutyl]-5H-pyrazolo[5,4-b]pyridin-4-one (PubChem CID 58416652) has the molecular formula C23H30F2N4O3 and a molecular weight of 448.51 g/mol. Its IUPAC name is 1-(4,4-difluorocyclohexyl)-6-[(1S,2S)-2-(2,2-dimethylmorpholine-4-carbonyl)cyclobutyl]-5H-pyrazolo[5,4-b]pyridin-4-one.

Molecular Properties

Compound Name1-(4,4-difluorocyclohexyl)-6-[(1S,2S)-2-(2,2-dimethylmorpholine-4-carbonyl)cyclobutyl]-5H-pyrazolo[5,4-b]pyridin-4-one
PubChem CID58416652
Molecular FormulaC23H30F2N4O3
Molecular Weight448.51 g/mol
Exact Mass448.23
IUPAC Name1-(4,4-difluorocyclohexyl)-6-[(1S,2S)-2-(2,2-dimethylmorpholine-4-carbonyl)cyclobutyl]-5H-pyrazolo[5,4-b]pyridin-4-one
SMILESCC1(C)CN(C(=O)[C@H]2CC[C@@H]2C2=Nc3c(cnn3C3CCC(F)(F)CC3)C(=O)C2)CCO1
InChIInChI=1S/C23H30F2N4O3/c1-22(2)13-28(9-10-32-22)21(31)16-4-3-15(16)18-11-19(30)17-12-26-29(20(17)27-18)14-5-7-23(24,25)8-6-14/h12,14-16H,3-11,13H2,1-2H3/t15-,16-/m0/s1
InChIKeyZDWCNVHPFDYRDS-HOTGVXAUSA-N
XLogP3.96
TPSA76.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(4,4-difluorocyclohexyl)-6-[(1S,2S)-2-(2,2-dimethylmorpholine-4-carbonyl)cyclobutyl]-5H-pyrazolo[5,4-b]pyridin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4-difluorocyclohexyl)-6-[(1S,2S)-2-(2,2-dimethylmorpholine-4-carbonyl)cyclobutyl]-5H-pyrazolo[5,4-b]pyridin-4-one?
The IUPAC name of 1-(4,4-difluorocyclohexyl)-6-[(1S,2S)-2-(2,2-dimethylmorpholine-4-carbonyl)cyclobutyl]-5H-pyrazolo[5,4-b]pyridin-4-one (CID 58416652) is 1-(4,4-difluorocyclohexyl)-6-[(1S,2S)-2-(2,2-dimethylmorpholine-4-carbonyl)cyclobutyl]-5H-pyrazolo[5,4-b]pyridin-4-one.
What is the SMILES notation for 1-(4,4-difluorocyclohexyl)-6-[(1S,2S)-2-(2,2-dimethylmorpholine-4-carbonyl)cyclobutyl]-5H-pyrazolo[5,4-b]pyridin-4-one?
The canonical SMILES for 1-(4,4-difluorocyclohexyl)-6-[(1S,2S)-2-(2,2-dimethylmorpholine-4-carbonyl)cyclobutyl]-5H-pyrazolo[5,4-b]pyridin-4-one is CC1(C)CN(C(=O)[C@H]2CC[C@@H]2C2=Nc3c(cnn3C3CCC(F)(F)CC3)C(=O)C2)CCO1.
What is the InChIKey of 1-(4,4-difluorocyclohexyl)-6-[(1S,2S)-2-(2,2-dimethylmorpholine-4-carbonyl)cyclobutyl]-5H-pyrazolo[5,4-b]pyridin-4-one?
The InChIKey is ZDWCNVHPFDYRDS-HOTGVXAUSA-N. The full InChI is InChI=1S/C23H30F2N4O3/c1-22(2)13-28(9-10-32-22)21(31)16-4-3-15(16)18-11-19(30)17-12-26-29(20(17)27-18)14-5-7-23(24,25)8-6-14/h12,14-16H,3-11,13H2,1-2H3/t15-,16-/m0/s1.
What are the key properties of 1-(4,4-difluorocyclohexyl)-6-[(1S,2S)-2-(2,2-dimethylmorpholine-4-carbonyl)cyclobutyl]-5H-pyrazolo[5,4-b]pyridin-4-one?
1-(4,4-difluorocyclohexyl)-6-[(1S,2S)-2-(2,2-dimethylmorpholine-4-carbonyl)cyclobutyl]-5H-pyrazolo[5,4-b]pyridin-4-one has a molecular weight of 448.51 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-difluorocyclohexyl)-6-[(1S,2S)-2-(2,2-dimethylmorpholine-4-carbonyl)cyclobutyl]-5H-pyrazolo[5,4-b]pyridin-4-one is sourced from PubChem (CID 58416652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).