tert-butyl 4-[4-[4-[6-(6-benzyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-3-cyanopyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate

C37H40N10O2 — CID 162725748

IUPACtert-butyl 4-[4-[4-[6-(6-benzyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-3-cyanopyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(-c3cn4ncc(C#N)c4c(-c4ccc(N5CC6CC(C5)N6Cc5ccccc5)nc4)n3)cn2)CC1
InChIInChI=1S/C37H40N10O2/c1-37(2,3)49-36(48)43-13-11-29(12-14-43)46-21-28(19-40-46)32-24-47-35(27(16-38)18-41-47)34(42-32)26-9-10-33(39-17-26)44-22-30-15-31(23-44)45(30)20-25-7-5-4-6-8-25/h4-10,17-19,21,24,29-31H,11-15,20,22-23H2,1-3H3
InChIKeyGPRYISPIPKHTON-UHFFFAOYSA-N
MW656.80 g/mol
LogP5.56
Rot. Bonds6

About tert-butyl 4-[4-[4-[6-(6-benzyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-3-cyanopyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[4-[6-(6-benzyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-3-cyanopyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 162725748) has the molecular formula C37H40N10O2 and a molecular weight of 656.80 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-[6-(6-benzyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-3-cyanopyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[4-[6-(6-benzyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-3-cyanopyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID162725748
Molecular FormulaC37H40N10O2
Molecular Weight656.80 g/mol
Exact Mass656.33
IUPAC Nametert-butyl 4-[4-[4-[6-(6-benzyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-3-cyanopyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(-c3cn4ncc(C#N)c4c(-c4ccc(N5CC6CC(C5)N6Cc5ccccc5)nc4)n3)cn2)CC1
InChIInChI=1S/C37H40N10O2/c1-37(2,3)49-36(48)43-13-11-29(12-14-43)46-21-28(19-40-46)32-24-47-35(27(16-38)18-41-47)34(42-32)26-9-10-33(39-17-26)44-22-30-15-31(23-44)45(30)20-25-7-5-4-6-8-25/h4-10,17-19,21,24,29-31H,11-15,20,22-23H2,1-3H3
InChIKeyGPRYISPIPKHTON-UHFFFAOYSA-N
XLogP5.56
TPSA120.71 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500656.80
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 4-[4-[4-[6-(6-benzyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-3-cyanopyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

6-[1-(4-oxocyclohexyl)pyrazol-4-yl]-4-[6-[(1R,5S)-9-(pyridin-2-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile
CID 162726261
6-[1-(4-oxocyclohexyl)pyrazol-4-yl]-4-[6-[9-(pyridin-2-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile
CID 162725861
tert-butyl 3-[5-(3-cyano-6-phenylmethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 162374027
tert-butyl 4-[5-[3-cyano-6-[1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 140882198
(3S)-3-[4-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid
CID 135241309
tert-butyl N-methylcarbamate;6-(1-methylpyrazol-4-yl)-4-(6-piperidin-1-yl-3-pyridinyl)pyrazolo[1,5-a]pyrazine-3-carbonitrile
CID 142404155
tert-butyl (2R)-2-[4-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]piperazine-1-carbonyl]-2-methylpyrrolidine-1-carboxylate
CID 153452994
4-[6-[(3R)-3-aminopiperidin-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine-3-carbonitrile;2,2,2-trifluoroacetic acid
CID 135242331
4-[6-[4-[(2R)-2-amino-2-phenylpropanoyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine-3-carbonitrile
CID 135241914
4-[6-(3-azabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine-3-carbonitrile
CID 165021355
4-[6-[4-[2-(dimethylamino)-2-phenylpropanoyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine-3-carbonitrile
CID 146371993
tert-butyl 3-[4-[4-(3-cyano-4-ethoxypyrazolo[1,5-a]pyridin-6-yl)pyrazol-1-yl]piperidine-1-carbonyl]azetidine-1-carboxylate
CID 154941627

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[4-[6-(6-benzyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-3-cyanopyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[4-[6-(6-benzyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-3-cyanopyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate (CID 162725748) is tert-butyl 4-[4-[4-[6-(6-benzyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-3-cyanopyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[4-[6-(6-benzyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-3-cyanopyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[4-[6-(6-benzyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-3-cyanopyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(-c3cn4ncc(C#N)c4c(-c4ccc(N5CC6CC(C5)N6Cc5ccccc5)nc4)n3)cn2)CC1.
What is the InChIKey of tert-butyl 4-[4-[4-[6-(6-benzyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-3-cyanopyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is GPRYISPIPKHTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N10O2/c1-37(2,3)49-36(48)43-13-11-29(12-14-43)46-21-28(19-40-46)32-24-47-35(27(16-38)18-41-47)34(42-32)26-9-10-33(39-17-26)44-22-30-15-31(23-44)45(30)20-25-7-5-4-6-8-25/h4-10,17-19,21,24,29-31H,11-15,20,22-23H2,1-3H3.
What are the key properties of tert-butyl 4-[4-[4-[6-(6-benzyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-3-cyanopyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[4-[6-(6-benzyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-3-cyanopyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 656.80 g/mol, XLogP of 5.56, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[4-[6-(6-benzyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-3-cyanopyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 162725748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).