4-[4-[6-amino-5-(2-phenylethylcarbamoyl)-3-pyridinyl]-3-tert-butylpyrazol-1-yl]piperidine-1-carboxylic acid

C27H34N6O3 — CID 175249156

IUPAC4-[4-[6-amino-5-(2-phenylethylcarbamoyl)-3-pyridinyl]-3-tert-butylpyrazol-1-yl]piperidine-1-carboxylic acid
SMILESCC(C)(C)c1nn(C2CCN(C(=O)O)CC2)cc1-c1cnc(N)c(C(=O)NCCc2ccccc2)c1
InChIInChI=1S/C27H34N6O3/c1-27(2,3)23-22(17-33(31-23)20-10-13-32(14-11-20)26(35)36)19-15-21(24(28)30-16-19)25(34)29-12-9-18-7-5-4-6-8-18/h4-8,15-17,20H,9-14H2,1-3H3,(H2,28,30)(H,29,34)(H,35,36)
InChIKeyPPYHIACQHYKLOU-UHFFFAOYSA-N
MW490.61 g/mol
LogP4.11
Rot. Bonds6

About 4-[4-[6-amino-5-(2-phenylethylcarbamoyl)-3-pyridinyl]-3-tert-butylpyrazol-1-yl]piperidine-1-carboxylic acid

4-[4-[6-amino-5-(2-phenylethylcarbamoyl)-3-pyridinyl]-3-tert-butylpyrazol-1-yl]piperidine-1-carboxylic acid (PubChem CID 175249156) has the molecular formula C27H34N6O3 and a molecular weight of 490.61 g/mol. Its IUPAC name is 4-[4-[6-amino-5-(2-phenylethylcarbamoyl)-3-pyridinyl]-3-tert-butylpyrazol-1-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[6-amino-5-(2-phenylethylcarbamoyl)-3-pyridinyl]-3-tert-butylpyrazol-1-yl]piperidine-1-carboxylic acid
PubChem CID175249156
Molecular FormulaC27H34N6O3
Molecular Weight490.61 g/mol
Exact Mass490.27
IUPAC Name4-[4-[6-amino-5-(2-phenylethylcarbamoyl)-3-pyridinyl]-3-tert-butylpyrazol-1-yl]piperidine-1-carboxylic acid
SMILESCC(C)(C)c1nn(C2CCN(C(=O)O)CC2)cc1-c1cnc(N)c(C(=O)NCCc2ccccc2)c1
InChIInChI=1S/C27H34N6O3/c1-27(2,3)23-22(17-33(31-23)20-10-13-32(14-11-20)26(35)36)19-15-21(24(28)30-16-19)25(34)29-12-9-18-7-5-4-6-8-18/h4-8,15-17,20H,9-14H2,1-3H3,(H2,28,30)(H,29,34)(H,35,36)
InChIKeyPPYHIACQHYKLOU-UHFFFAOYSA-N
XLogP4.11
TPSA126.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.61
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-amino-5-(2-phenylethylcarbamoyl)-3-pyridinyl]-3-tert-butylpyrazol-1-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[4-[6-amino-5-(2-phenylethylcarbamoyl)-3-pyridinyl]-3-tert-butylpyrazol-1-yl]piperidine-1-carboxylic acid (CID 175249156) is 4-[4-[6-amino-5-(2-phenylethylcarbamoyl)-3-pyridinyl]-3-tert-butylpyrazol-1-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[4-[6-amino-5-(2-phenylethylcarbamoyl)-3-pyridinyl]-3-tert-butylpyrazol-1-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[4-[6-amino-5-(2-phenylethylcarbamoyl)-3-pyridinyl]-3-tert-butylpyrazol-1-yl]piperidine-1-carboxylic acid is CC(C)(C)c1nn(C2CCN(C(=O)O)CC2)cc1-c1cnc(N)c(C(=O)NCCc2ccccc2)c1.
What is the InChIKey of 4-[4-[6-amino-5-(2-phenylethylcarbamoyl)-3-pyridinyl]-3-tert-butylpyrazol-1-yl]piperidine-1-carboxylic acid?
The InChIKey is PPYHIACQHYKLOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O3/c1-27(2,3)23-22(17-33(31-23)20-10-13-32(14-11-20)26(35)36)19-15-21(24(28)30-16-19)25(34)29-12-9-18-7-5-4-6-8-18/h4-8,15-17,20H,9-14H2,1-3H3,(H2,28,30)(H,29,34)(H,35,36).
What are the key properties of 4-[4-[6-amino-5-(2-phenylethylcarbamoyl)-3-pyridinyl]-3-tert-butylpyrazol-1-yl]piperidine-1-carboxylic acid?
4-[4-[6-amino-5-(2-phenylethylcarbamoyl)-3-pyridinyl]-3-tert-butylpyrazol-1-yl]piperidine-1-carboxylic acid has a molecular weight of 490.61 g/mol, XLogP of 4.11, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-amino-5-(2-phenylethylcarbamoyl)-3-pyridinyl]-3-tert-butylpyrazol-1-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 175249156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).