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

C23H33F2N5O4 — CID 171480013

IUPACtert-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
SMILESC[C@@H]1CN(c2cc(=O)n(C)c3cn(C4CCCCO4)nc23)[C@@H](C(F)F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H33F2N5O4/c1-14-11-29(17(21(24)25)12-28(14)22(32)34-23(2,3)4)15-10-18(31)27(5)16-13-30(26-20(15)16)19-8-6-7-9-33-19/h10,13-14,17,19,21H,6-9,11-12H2,1-5H3/t14-,17-,19?/m1/s1
InChIKeyOSNFRPHDQTVSIK-PQHWSOKGSA-N
MW481.54 g/mol
LogP3.51
Rot. Bonds3

About 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

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 (PubChem CID 171480013) has the molecular formula C23H33F2N5O4 and a molecular weight of 481.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID171480013
Molecular FormulaC23H33F2N5O4
Molecular Weight481.54 g/mol
Exact Mass481.25
IUPAC Nametert-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
SMILESC[C@@H]1CN(c2cc(=O)n(C)c3cn(C4CCCCO4)nc23)[C@@H](C(F)F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H33F2N5O4/c1-14-11-29(17(21(24)25)12-28(14)22(32)34-23(2,3)4)15-10-18(31)27(5)16-13-30(26-20(15)16)19-8-6-7-9-33-19/h10,13-14,17,19,21H,6-9,11-12H2,1-5H3/t14-,17-,19?/m1/s1
InChIKeyOSNFRPHDQTVSIK-PQHWSOKGSA-N
XLogP3.51
TPSA81.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.54
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

7-[(2R,5R)-2-(difluoromethyl)-5-methylpiperazin-1-yl]-4-methyl-2-(oxan-2-yl)pyrazolo[4,3-b]pyridin-5-one
CID 171480233
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
tert-butyl (2R,5S)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-methyl-4-[4-methyl-2-(oxan-2-yl)-5-oxopyrazolo[4,3-b]pyridin-7-yl]piperazine-1-carboxylate
CID 171479940
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
tert-butyl (2R,5S)-4-[2-(cyanomethyl)-4-methyl-5-oxopyrazolo[4,3-b]pyridin-7-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 171480032
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1CN(c2cc(=O)n(C)c3cn(C4CCCCO4)nc23)[C@@H](C(F)F)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is OSNFRPHDQTVSIK-PQHWSOKGSA-N. The full InChI is InChI=1S/C23H33F2N5O4/c1-14-11-29(17(21(24)25)12-28(14)22(32)34-23(2,3)4)15-10-18(31)27(5)16-13-30(26-20(15)16)19-8-6-7-9-33-19/h10,13-14,17,19,21H,6-9,11-12H2,1-5H3/t14-,17-,19?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 481.54 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171480013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).