2-tert-butyl-4-[4-[3-cyano-4-[6-(4-pyrimidin-2-ylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylic acid

C34H37N11O2 — CID 175476901

IUPAC2-tert-butyl-4-[4-[3-cyano-4-[6-(4-pyrimidin-2-ylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylic acid
SMILESCC(C)(C)C1CC(n2cc(-c3cn4ncc(C#N)c4c(-c4ccc(N5CCC(c6ncccn6)CC5)nc4)n3)cn2)CCN1C(=O)O
InChIInChI=1S/C34H37N11O2/c1-34(2,3)28-15-26(9-14-43(28)33(46)47)44-20-25(19-39-44)27-21-45-31(24(16-35)18-40-45)30(41-27)23-5-6-29(38-17-23)42-12-7-22(8-13-42)32-36-10-4-11-37-32/h4-6,10-11,17-22,26,28H,7-9,12-15H2,1-3H3,(H,46,47)
InChIKeyFRXHGALDIROGGE-UHFFFAOYSA-N
MW631.75 g/mol
LogP5.43
Rot. Bonds5

About 2-tert-butyl-4-[4-[3-cyano-4-[6-(4-pyrimidin-2-ylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylic acid

2-tert-butyl-4-[4-[3-cyano-4-[6-(4-pyrimidin-2-ylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylic acid (PubChem CID 175476901) has the molecular formula C34H37N11O2 and a molecular weight of 631.75 g/mol. Its IUPAC name is 2-tert-butyl-4-[4-[3-cyano-4-[6-(4-pyrimidin-2-ylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-[4-[3-cyano-4-[6-(4-pyrimidin-2-ylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylic acid
PubChem CID175476901
Molecular FormulaC34H37N11O2
Molecular Weight631.75 g/mol
Exact Mass631.31
IUPAC Name2-tert-butyl-4-[4-[3-cyano-4-[6-(4-pyrimidin-2-ylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylic acid
SMILESCC(C)(C)C1CC(n2cc(-c3cn4ncc(C#N)c4c(-c4ccc(N5CCC(c6ncccn6)CC5)nc4)n3)cn2)CCN1C(=O)O
InChIInChI=1S/C34H37N11O2/c1-34(2,3)28-15-26(9-14-43(28)33(46)47)44-20-25(19-39-44)27-21-45-31(24(16-35)18-40-45)30(41-27)23-5-6-29(38-17-23)42-12-7-22(8-13-42)32-36-10-4-11-37-32/h4-6,10-11,17-22,26,28H,7-9,12-15H2,1-3H3,(H,46,47)
InChIKeyFRXHGALDIROGGE-UHFFFAOYSA-N
XLogP5.43
TPSA154.25 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500631.75
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[4-[3-cyano-4-[6-(4-pyrimidin-2-ylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-[4-[3-cyano-4-[6-(4-pyrimidin-2-ylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylic acid (CID 175476901) is 2-tert-butyl-4-[4-[3-cyano-4-[6-(4-pyrimidin-2-ylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-[4-[3-cyano-4-[6-(4-pyrimidin-2-ylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-[4-[3-cyano-4-[6-(4-pyrimidin-2-ylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylic acid is CC(C)(C)C1CC(n2cc(-c3cn4ncc(C#N)c4c(-c4ccc(N5CCC(c6ncccn6)CC5)nc4)n3)cn2)CCN1C(=O)O.
What is the InChIKey of 2-tert-butyl-4-[4-[3-cyano-4-[6-(4-pyrimidin-2-ylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylic acid?
The InChIKey is FRXHGALDIROGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N11O2/c1-34(2,3)28-15-26(9-14-43(28)33(46)47)44-20-25(19-39-44)27-21-45-31(24(16-35)18-40-45)30(41-27)23-5-6-29(38-17-23)42-12-7-22(8-13-42)32-36-10-4-11-37-32/h4-6,10-11,17-22,26,28H,7-9,12-15H2,1-3H3,(H,46,47).
What are the key properties of 2-tert-butyl-4-[4-[3-cyano-4-[6-(4-pyrimidin-2-ylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylic acid?
2-tert-butyl-4-[4-[3-cyano-4-[6-(4-pyrimidin-2-ylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylic acid has a molecular weight of 631.75 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[4-[3-cyano-4-[6-(4-pyrimidin-2-ylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 175476901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).