7-[(2R,5R)-2-(difluoromethyl)-5-methylpiperazin-1-yl]-4-methyl-2-(oxan-2-yl)pyrazolo[4,3-b]pyridin-5-one

C18H25F2N5O2 — CID 171480233

IUPAC7-[(2R,5R)-2-(difluoromethyl)-5-methylpiperazin-1-yl]-4-methyl-2-(oxan-2-yl)pyrazolo[4,3-b]pyridin-5-one
SMILESC[C@@H]1CN(c2cc(=O)n(C)c3cn(C4CCCCO4)nc23)C(C(F)F)CN1
InChIInChI=1S/C18H25F2N5O2/c1-11-9-24(13(8-21-11)18(19)20)12-7-15(26)23(2)14-10-25(22-17(12)14)16-5-3-4-6-27-16/h7,10-11,13,16,18,21H,3-6,8-9H2,1-2H3/t11-,13?,16?/m1/s1
InChIKeyANRWNXDFDVXOSQ-FFKNIBCLSA-N
MW381.43 g/mol
LogP1.87
Rot. Bonds3

About 7-[(2R,5R)-2-(difluoromethyl)-5-methylpiperazin-1-yl]-4-methyl-2-(oxan-2-yl)pyrazolo[4,3-b]pyridin-5-one

7-[(2R,5R)-2-(difluoromethyl)-5-methylpiperazin-1-yl]-4-methyl-2-(oxan-2-yl)pyrazolo[4,3-b]pyridin-5-one (PubChem CID 171480233) has the molecular formula C18H25F2N5O2 and a molecular weight of 381.43 g/mol. Its IUPAC name is 7-[(2R,5R)-2-(difluoromethyl)-5-methylpiperazin-1-yl]-4-methyl-2-(oxan-2-yl)pyrazolo[4,3-b]pyridin-5-one.

Molecular Properties

Compound Name7-[(2R,5R)-2-(difluoromethyl)-5-methylpiperazin-1-yl]-4-methyl-2-(oxan-2-yl)pyrazolo[4,3-b]pyridin-5-one
PubChem CID171480233
Molecular FormulaC18H25F2N5O2
Molecular Weight381.43 g/mol
Exact Mass381.20
IUPAC Name7-[(2R,5R)-2-(difluoromethyl)-5-methylpiperazin-1-yl]-4-methyl-2-(oxan-2-yl)pyrazolo[4,3-b]pyridin-5-one
SMILESC[C@@H]1CN(c2cc(=O)n(C)c3cn(C4CCCCO4)nc23)C(C(F)F)CN1
InChIInChI=1S/C18H25F2N5O2/c1-11-9-24(13(8-21-11)18(19)20)12-7-15(26)23(2)14-10-25(22-17(12)14)16-5-3-4-6-27-16/h7,10-11,13,16,18,21H,3-6,8-9H2,1-2H3/t11-,13?,16?/m1/s1
InChIKeyANRWNXDFDVXOSQ-FFKNIBCLSA-N
XLogP1.87
TPSA64.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl (2R,5R)-5-(difluoromethyl)-2-methyl-4-[4-methyl-2-(oxan-2-yl)-5-oxopyrazolo[4,3-b]pyridin-7-yl]piperazine-1-carboxylate
CID 171480013
2-(7-((2S,5R)-2,5-dimethyl-4-(1-(tetrahydro-2H-pyran-4-yl)ethyl)piperazin-1-yl)-4-methyl-5-oxo-4,5-dihydro-2H-pyrazolo[4,3-b]pyridin-2-yl)acetonitrile
CID 172637059
7-[(2S,5R)-2,5-diethylpiperazin-1-yl]-4-methyl-2-(oxan-2-yl)pyrazolo[4,3-b]pyridin-5-one
CID 171479917
7-[(2S,5R)-2-(2-methoxyethyl)-5-methylpiperazin-1-yl]-4-methyl-2-(oxan-2-yl)pyrazolo[4,3-b]pyridin-5-one
CID 171479919
7-[(2R,5R)-2-(hydroxymethyl)-5-methylpiperazin-1-yl]-4-methyl-2-(oxan-2-yl)pyrazolo[4,3-b]pyridin-5-one
CID 171479963
7-[(2S,5R)-2-(2-hydroxyethyl)-5-methylpiperazin-1-yl]-4-methyl-2-(oxan-2-yl)pyrazolo[4,3-b]pyridin-5-one
CID 171479972
tert-butyl (2R,5R)-5-(hydroxymethyl)-2-methyl-4-[4-methyl-2-(oxan-2-yl)-5-oxopyrazolo[4,3-b]pyridin-7-yl]piperazine-1-carboxylate
CID 171480027
4-Methyl-2-(oxan-2-yl)pyrazolo[4,3-b]pyridin-5-one
CID 171480047
2-but-2-ynyl-7-[(2S,5R)-5-ethyl-2-methylpiperazin-1-yl]-4-methylpyrazolo[4,3-b]pyridin-5-one
CID 171480052
7-[(2R,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methylpiperazin-1-yl]-4-methyl-2-(oxan-2-yl)pyrazolo[4,3-b]pyridin-5-one
CID 171480081
7-[(2S,5R)-2-ethyl-5-methylpiperazin-1-yl]-4-methyl-2-(oxan-2-yl)pyrazolo[4,3-b]pyridin-5-one
CID 171480118
2-[(2S,5R)-5-methyl-1-[4-methyl-2-(oxan-2-yl)-5-oxopyrazolo[4,3-b]pyridin-7-yl]piperazin-2-yl]acetonitrile
CID 171480142

Frequently Asked Questions

What is the IUPAC name of 7-[(2R,5R)-2-(difluoromethyl)-5-methylpiperazin-1-yl]-4-methyl-2-(oxan-2-yl)pyrazolo[4,3-b]pyridin-5-one?
The IUPAC name of 7-[(2R,5R)-2-(difluoromethyl)-5-methylpiperazin-1-yl]-4-methyl-2-(oxan-2-yl)pyrazolo[4,3-b]pyridin-5-one (CID 171480233) is 7-[(2R,5R)-2-(difluoromethyl)-5-methylpiperazin-1-yl]-4-methyl-2-(oxan-2-yl)pyrazolo[4,3-b]pyridin-5-one.
What is the SMILES notation for 7-[(2R,5R)-2-(difluoromethyl)-5-methylpiperazin-1-yl]-4-methyl-2-(oxan-2-yl)pyrazolo[4,3-b]pyridin-5-one?
The canonical SMILES for 7-[(2R,5R)-2-(difluoromethyl)-5-methylpiperazin-1-yl]-4-methyl-2-(oxan-2-yl)pyrazolo[4,3-b]pyridin-5-one is C[C@@H]1CN(c2cc(=O)n(C)c3cn(C4CCCCO4)nc23)C(C(F)F)CN1.
What is the InChIKey of 7-[(2R,5R)-2-(difluoromethyl)-5-methylpiperazin-1-yl]-4-methyl-2-(oxan-2-yl)pyrazolo[4,3-b]pyridin-5-one?
The InChIKey is ANRWNXDFDVXOSQ-FFKNIBCLSA-N. The full InChI is InChI=1S/C18H25F2N5O2/c1-11-9-24(13(8-21-11)18(19)20)12-7-15(26)23(2)14-10-25(22-17(12)14)16-5-3-4-6-27-16/h7,10-11,13,16,18,21H,3-6,8-9H2,1-2H3/t11-,13?,16?/m1/s1.
What are the key properties of 7-[(2R,5R)-2-(difluoromethyl)-5-methylpiperazin-1-yl]-4-methyl-2-(oxan-2-yl)pyrazolo[4,3-b]pyridin-5-one?
7-[(2R,5R)-2-(difluoromethyl)-5-methylpiperazin-1-yl]-4-methyl-2-(oxan-2-yl)pyrazolo[4,3-b]pyridin-5-one has a molecular weight of 381.43 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R,5R)-2-(difluoromethyl)-5-methylpiperazin-1-yl]-4-methyl-2-(oxan-2-yl)pyrazolo[4,3-b]pyridin-5-one is sourced from PubChem (CID 171480233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).