2-tert-butyl-2-[7-(4-phenoxyphenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]pyrrolidine-1-carboxylic acid

C27H28N4O3 — CID 175193315

IUPAC2-tert-butyl-2-[7-(4-phenoxyphenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)C1(c2cc3cn[nH]c3c(-c3ccc(Oc4ccccc4)cc3)n2)CCCN1C(=O)O
InChIInChI=1S/C27H28N4O3/c1-26(2,3)27(14-7-15-31(27)25(32)33)22-16-19-17-28-30-24(19)23(29-22)18-10-12-21(13-11-18)34-20-8-5-4-6-9-20/h4-6,8-13,16-17H,7,14-15H2,1-3H3,(H,28,30)(H,32,33)
InChIKeyBULSVMNNMXUNTI-UHFFFAOYSA-N
MW456.55 g/mol
LogP6.43
Rot. Bonds4

About 2-tert-butyl-2-[7-(4-phenoxyphenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]pyrrolidine-1-carboxylic acid

2-tert-butyl-2-[7-(4-phenoxyphenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]pyrrolidine-1-carboxylic acid (PubChem CID 175193315) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is 2-tert-butyl-2-[7-(4-phenoxyphenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-2-[7-(4-phenoxyphenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]pyrrolidine-1-carboxylic acid
PubChem CID175193315
Molecular FormulaC27H28N4O3
Molecular Weight456.55 g/mol
Exact Mass456.22
IUPAC Name2-tert-butyl-2-[7-(4-phenoxyphenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)C1(c2cc3cn[nH]c3c(-c3ccc(Oc4ccccc4)cc3)n2)CCCN1C(=O)O
InChIInChI=1S/C27H28N4O3/c1-26(2,3)27(14-7-15-31(27)25(32)33)22-16-19-17-28-30-24(19)23(29-22)18-10-12-21(13-11-18)34-20-8-5-4-6-9-20/h4-6,8-13,16-17H,7,14-15H2,1-3H3,(H,28,30)(H,32,33)
InChIKeyBULSVMNNMXUNTI-UHFFFAOYSA-N
XLogP6.43
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.55
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-2-[7-(4-phenoxyphenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-2-[7-(4-phenoxyphenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]pyrrolidine-1-carboxylic acid (CID 175193315) is 2-tert-butyl-2-[7-(4-phenoxyphenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-2-[7-(4-phenoxyphenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-2-[7-(4-phenoxyphenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]pyrrolidine-1-carboxylic acid is CC(C)(C)C1(c2cc3cn[nH]c3c(-c3ccc(Oc4ccccc4)cc3)n2)CCCN1C(=O)O.
What is the InChIKey of 2-tert-butyl-2-[7-(4-phenoxyphenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]pyrrolidine-1-carboxylic acid?
The InChIKey is BULSVMNNMXUNTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3/c1-26(2,3)27(14-7-15-31(27)25(32)33)22-16-19-17-28-30-24(19)23(29-22)18-10-12-21(13-11-18)34-20-8-5-4-6-9-20/h4-6,8-13,16-17H,7,14-15H2,1-3H3,(H,28,30)(H,32,33).
What are the key properties of 2-tert-butyl-2-[7-(4-phenoxyphenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]pyrrolidine-1-carboxylic acid?
2-tert-butyl-2-[7-(4-phenoxyphenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]pyrrolidine-1-carboxylic acid has a molecular weight of 456.55 g/mol, XLogP of 6.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-2-[7-(4-phenoxyphenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 175193315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).