1-(1-bicyclo[1.1.1]pentanylmethyl)-6-[(3R,5S)-3-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine

C24H27F3N6O — CID 166105273

IUPAC1-(1-bicyclo[1.1.1]pentanylmethyl)-6-[(3R,5S)-3-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine
SMILESC[C@@H]1C[C@H](COc2cccnc2C(F)(F)F)CN(c2cnc3cnn(CC45CC(C4)C5)c3n2)C1
InChIInChI=1S/C24H27F3N6O/c1-15-5-16(13-34-19-3-2-4-28-21(19)24(25,26)27)12-32(11-15)20-10-29-18-9-30-33(22(18)31-20)14-23-6-17(7-23)8-23/h2-4,9-10,15-17H,5-8,11-14H2,1H3/t15-,16+,17?,23?/m1/s1
InChIKeySKJXSNNCLFRZOD-PDGDHHFCSA-N
MW472.52 g/mol
LogP4.58
Rot. Bonds6

About 1-(1-bicyclo[1.1.1]pentanylmethyl)-6-[(3R,5S)-3-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine

1-(1-bicyclo[1.1.1]pentanylmethyl)-6-[(3R,5S)-3-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine (PubChem CID 166105273) has the molecular formula C24H27F3N6O and a molecular weight of 472.52 g/mol. Its IUPAC name is 1-(1-bicyclo[1.1.1]pentanylmethyl)-6-[(3R,5S)-3-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine.

Molecular Properties

Compound Name1-(1-bicyclo[1.1.1]pentanylmethyl)-6-[(3R,5S)-3-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine
PubChem CID166105273
Molecular FormulaC24H27F3N6O
Molecular Weight472.52 g/mol
Exact Mass472.22
IUPAC Name1-(1-bicyclo[1.1.1]pentanylmethyl)-6-[(3R,5S)-3-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine
SMILESC[C@@H]1C[C@H](COc2cccnc2C(F)(F)F)CN(c2cnc3cnn(CC45CC(C4)C5)c3n2)C1
InChIInChI=1S/C24H27F3N6O/c1-15-5-16(13-34-19-3-2-4-28-21(19)24(25,26)27)12-32(11-15)20-10-29-18-9-30-33(22(18)31-20)14-23-6-17(7-23)8-23/h2-4,9-10,15-17H,5-8,11-14H2,1H3/t15-,16+,17?,23?/m1/s1
InChIKeySKJXSNNCLFRZOD-PDGDHHFCSA-N
XLogP4.58
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(1-bicyclo[1.1.1]pentanylmethyl)-6-[(3R,5S)-3-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(1-bicyclo[1.1.1]pentanylmethyl)-6-[(3R,5S)-3-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine?
The IUPAC name of 1-(1-bicyclo[1.1.1]pentanylmethyl)-6-[(3R,5S)-3-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine (CID 166105273) is 1-(1-bicyclo[1.1.1]pentanylmethyl)-6-[(3R,5S)-3-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine.
What is the SMILES notation for 1-(1-bicyclo[1.1.1]pentanylmethyl)-6-[(3R,5S)-3-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine?
The canonical SMILES for 1-(1-bicyclo[1.1.1]pentanylmethyl)-6-[(3R,5S)-3-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine is C[C@@H]1C[C@H](COc2cccnc2C(F)(F)F)CN(c2cnc3cnn(CC45CC(C4)C5)c3n2)C1.
What is the InChIKey of 1-(1-bicyclo[1.1.1]pentanylmethyl)-6-[(3R,5S)-3-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine?
The InChIKey is SKJXSNNCLFRZOD-PDGDHHFCSA-N. The full InChI is InChI=1S/C24H27F3N6O/c1-15-5-16(13-34-19-3-2-4-28-21(19)24(25,26)27)12-32(11-15)20-10-29-18-9-30-33(22(18)31-20)14-23-6-17(7-23)8-23/h2-4,9-10,15-17H,5-8,11-14H2,1H3/t15-,16+,17?,23?/m1/s1.
What are the key properties of 1-(1-bicyclo[1.1.1]pentanylmethyl)-6-[(3R,5S)-3-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine?
1-(1-bicyclo[1.1.1]pentanylmethyl)-6-[(3R,5S)-3-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine has a molecular weight of 472.52 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bicyclo[1.1.1]pentanylmethyl)-6-[(3R,5S)-3-methyl-5-[[2-(trifluoromethyl)-3-pyridinyl]oxymethyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazine is sourced from PubChem (CID 166105273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).