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

C25H31N7O3 — CID 175249119

IUPAC4-[4-[6-amino-5-[(4-aminophenyl)carbamoyl]-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)Nc2ccc(N)cc2)c1
InChIInChI=1S/C25H31N7O3/c1-25(2,3)21-20(14-32(30-21)18-8-10-31(11-9-18)24(34)35)15-12-19(22(27)28-13-15)23(33)29-17-6-4-16(26)5-7-17/h4-7,12-14,18H,8-11,26H2,1-3H3,(H2,27,28)(H,29,33)(H,34,35)
InChIKeyXBLYJKDKWOEDFB-UHFFFAOYSA-N
MW477.57 g/mol
LogP3.97
Rot. Bonds4

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

4-[4-[6-amino-5-[(4-aminophenyl)carbamoyl]-3-pyridinyl]-3-tert-butylpyrazol-1-yl]piperidine-1-carboxylic acid (PubChem CID 175249119) has the molecular formula C25H31N7O3 and a molecular weight of 477.57 g/mol. Its IUPAC name is 4-[4-[6-amino-5-[(4-aminophenyl)carbamoyl]-3-pyridinyl]-3-tert-butylpyrazol-1-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[6-amino-5-[(4-aminophenyl)carbamoyl]-3-pyridinyl]-3-tert-butylpyrazol-1-yl]piperidine-1-carboxylic acid
PubChem CID175249119
Molecular FormulaC25H31N7O3
Molecular Weight477.57 g/mol
Exact Mass477.25
IUPAC Name4-[4-[6-amino-5-[(4-aminophenyl)carbamoyl]-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)Nc2ccc(N)cc2)c1
InChIInChI=1S/C25H31N7O3/c1-25(2,3)21-20(14-32(30-21)18-8-10-31(11-9-18)24(34)35)15-12-19(22(27)28-13-15)23(33)29-17-6-4-16(26)5-7-17/h4-7,12-14,18H,8-11,26H2,1-3H3,(H2,27,28)(H,29,33)(H,34,35)
InChIKeyXBLYJKDKWOEDFB-UHFFFAOYSA-N
XLogP3.97
TPSA152.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 53.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-amino-5-[(4-aminophenyl)carbamoyl]-3-pyridinyl]-3-tert-butylpyrazol-1-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[4-[6-amino-5-[(4-aminophenyl)carbamoyl]-3-pyridinyl]-3-tert-butylpyrazol-1-yl]piperidine-1-carboxylic acid (CID 175249119) is 4-[4-[6-amino-5-[(4-aminophenyl)carbamoyl]-3-pyridinyl]-3-tert-butylpyrazol-1-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[4-[6-amino-5-[(4-aminophenyl)carbamoyl]-3-pyridinyl]-3-tert-butylpyrazol-1-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[4-[6-amino-5-[(4-aminophenyl)carbamoyl]-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)Nc2ccc(N)cc2)c1.
What is the InChIKey of 4-[4-[6-amino-5-[(4-aminophenyl)carbamoyl]-3-pyridinyl]-3-tert-butylpyrazol-1-yl]piperidine-1-carboxylic acid?
The InChIKey is XBLYJKDKWOEDFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O3/c1-25(2,3)21-20(14-32(30-21)18-8-10-31(11-9-18)24(34)35)15-12-19(22(27)28-13-15)23(33)29-17-6-4-16(26)5-7-17/h4-7,12-14,18H,8-11,26H2,1-3H3,(H2,27,28)(H,29,33)(H,34,35).
What are the key properties of 4-[4-[6-amino-5-[(4-aminophenyl)carbamoyl]-3-pyridinyl]-3-tert-butylpyrazol-1-yl]piperidine-1-carboxylic acid?
4-[4-[6-amino-5-[(4-aminophenyl)carbamoyl]-3-pyridinyl]-3-tert-butylpyrazol-1-yl]piperidine-1-carboxylic acid has a molecular weight of 477.57 g/mol, XLogP of 3.97, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-amino-5-[(4-aminophenyl)carbamoyl]-3-pyridinyl]-3-tert-butylpyrazol-1-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 175249119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).