4-[7-tert-butyl-5-[4-(trifluoromethyl)phenyl]furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid

C26H28F3N3O4 — CID 122573933

IUPAC4-[7-tert-butyl-5-[4-(trifluoromethyl)phenyl]furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid
SMILESCC(C)(C)c1cc(-c2ccc(C(F)(F)F)cc2)nc2cc(C(=O)N3CCN(C(=O)O)CC3(C)C)oc12
InChIInChI=1S/C26H28F3N3O4/c1-24(2,3)17-12-18(15-6-8-16(9-7-15)26(27,28)29)30-19-13-20(36-21(17)19)22(33)32-11-10-31(23(34)35)14-25(32,4)5/h6-9,12-13H,10-11,14H2,1-5H3,(H,34,35)
InChIKeyGWRFXFJAXZOQMA-UHFFFAOYSA-N
MW503.52 g/mol
LogP6.03
Rot. Bonds2

About 4-[7-tert-butyl-5-[4-(trifluoromethyl)phenyl]furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid

4-[7-tert-butyl-5-[4-(trifluoromethyl)phenyl]furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid (PubChem CID 122573933) has the molecular formula C26H28F3N3O4 and a molecular weight of 503.52 g/mol. Its IUPAC name is 4-[7-tert-butyl-5-[4-(trifluoromethyl)phenyl]furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[7-tert-butyl-5-[4-(trifluoromethyl)phenyl]furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid
PubChem CID122573933
Molecular FormulaC26H28F3N3O4
Molecular Weight503.52 g/mol
Exact Mass503.20
IUPAC Name4-[7-tert-butyl-5-[4-(trifluoromethyl)phenyl]furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid
SMILESCC(C)(C)c1cc(-c2ccc(C(F)(F)F)cc2)nc2cc(C(=O)N3CCN(C(=O)O)CC3(C)C)oc12
InChIInChI=1S/C26H28F3N3O4/c1-24(2,3)17-12-18(15-6-8-16(9-7-15)26(27,28)29)30-19-13-20(36-21(17)19)22(33)32-11-10-31(23(34)35)14-25(32,4)5/h6-9,12-13H,10-11,14H2,1-5H3,(H,34,35)
InChIKeyGWRFXFJAXZOQMA-UHFFFAOYSA-N
XLogP6.03
TPSA86.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.52
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[7-tert-butyl-5-[4-(trifluoromethyl)phenyl]furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid?
The IUPAC name of 4-[7-tert-butyl-5-[4-(trifluoromethyl)phenyl]furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid (CID 122573933) is 4-[7-tert-butyl-5-[4-(trifluoromethyl)phenyl]furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid.
What is the SMILES notation for 4-[7-tert-butyl-5-[4-(trifluoromethyl)phenyl]furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid?
The canonical SMILES for 4-[7-tert-butyl-5-[4-(trifluoromethyl)phenyl]furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid is CC(C)(C)c1cc(-c2ccc(C(F)(F)F)cc2)nc2cc(C(=O)N3CCN(C(=O)O)CC3(C)C)oc12.
What is the InChIKey of 4-[7-tert-butyl-5-[4-(trifluoromethyl)phenyl]furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid?
The InChIKey is GWRFXFJAXZOQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N3O4/c1-24(2,3)17-12-18(15-6-8-16(9-7-15)26(27,28)29)30-19-13-20(36-21(17)19)22(33)32-11-10-31(23(34)35)14-25(32,4)5/h6-9,12-13H,10-11,14H2,1-5H3,(H,34,35).
What are the key properties of 4-[7-tert-butyl-5-[4-(trifluoromethyl)phenyl]furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid?
4-[7-tert-butyl-5-[4-(trifluoromethyl)phenyl]furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid has a molecular weight of 503.52 g/mol, XLogP of 6.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-tert-butyl-5-[4-(trifluoromethyl)phenyl]furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid is sourced from PubChem (CID 122573933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).