[7-tert-butyl-5-[4-(trifluoromethyl)phenyl]furo[3,2-b]pyridin-2-yl]-(2,2-dimethylpiperazin-1-yl)methanone

C25H28F3N3O2 — CID 122573860

IUPAC[7-tert-butyl-5-[4-(trifluoromethyl)phenyl]furo[3,2-b]pyridin-2-yl]-(2,2-dimethylpiperazin-1-yl)methanone
SMILESCC(C)(C)c1cc(-c2ccc(C(F)(F)F)cc2)nc2cc(C(=O)N3CCNCC3(C)C)oc12
InChIInChI=1S/C25H28F3N3O2/c1-23(2,3)17-12-18(15-6-8-16(9-7-15)25(26,27)28)30-19-13-20(33-21(17)19)22(32)31-11-10-29-14-24(31,4)5/h6-9,12-13,29H,10-11,14H2,1-5H3
InChIKeyLMWABWALWMKBNP-UHFFFAOYSA-N
MW459.51 g/mol
LogP5.64
Rot. Bonds2

About [7-tert-butyl-5-[4-(trifluoromethyl)phenyl]furo[3,2-b]pyridin-2-yl]-(2,2-dimethylpiperazin-1-yl)methanone

[7-tert-butyl-5-[4-(trifluoromethyl)phenyl]furo[3,2-b]pyridin-2-yl]-(2,2-dimethylpiperazin-1-yl)methanone (PubChem CID 122573860) has the molecular formula C25H28F3N3O2 and a molecular weight of 459.51 g/mol. Its IUPAC name is [7-tert-butyl-5-[4-(trifluoromethyl)phenyl]furo[3,2-b]pyridin-2-yl]-(2,2-dimethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[7-tert-butyl-5-[4-(trifluoromethyl)phenyl]furo[3,2-b]pyridin-2-yl]-(2,2-dimethylpiperazin-1-yl)methanone
PubChem CID122573860
Molecular FormulaC25H28F3N3O2
Molecular Weight459.51 g/mol
Exact Mass459.21
IUPAC Name[7-tert-butyl-5-[4-(trifluoromethyl)phenyl]furo[3,2-b]pyridin-2-yl]-(2,2-dimethylpiperazin-1-yl)methanone
SMILESCC(C)(C)c1cc(-c2ccc(C(F)(F)F)cc2)nc2cc(C(=O)N3CCNCC3(C)C)oc12
InChIInChI=1S/C25H28F3N3O2/c1-23(2,3)17-12-18(15-6-8-16(9-7-15)25(26,27)28)30-19-13-20(33-21(17)19)22(32)31-11-10-29-14-24(31,4)5/h6-9,12-13,29H,10-11,14H2,1-5H3
InChIKeyLMWABWALWMKBNP-UHFFFAOYSA-N
XLogP5.64
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.51
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [7-tert-butyl-5-[4-(trifluoromethyl)phenyl]furo[3,2-b]pyridin-2-yl]-(2,2-dimethylpiperazin-1-yl)methanone?
The IUPAC name of [7-tert-butyl-5-[4-(trifluoromethyl)phenyl]furo[3,2-b]pyridin-2-yl]-(2,2-dimethylpiperazin-1-yl)methanone (CID 122573860) is [7-tert-butyl-5-[4-(trifluoromethyl)phenyl]furo[3,2-b]pyridin-2-yl]-(2,2-dimethylpiperazin-1-yl)methanone.
What is the SMILES notation for [7-tert-butyl-5-[4-(trifluoromethyl)phenyl]furo[3,2-b]pyridin-2-yl]-(2,2-dimethylpiperazin-1-yl)methanone?
The canonical SMILES for [7-tert-butyl-5-[4-(trifluoromethyl)phenyl]furo[3,2-b]pyridin-2-yl]-(2,2-dimethylpiperazin-1-yl)methanone is CC(C)(C)c1cc(-c2ccc(C(F)(F)F)cc2)nc2cc(C(=O)N3CCNCC3(C)C)oc12.
What is the InChIKey of [7-tert-butyl-5-[4-(trifluoromethyl)phenyl]furo[3,2-b]pyridin-2-yl]-(2,2-dimethylpiperazin-1-yl)methanone?
The InChIKey is LMWABWALWMKBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N3O2/c1-23(2,3)17-12-18(15-6-8-16(9-7-15)25(26,27)28)30-19-13-20(33-21(17)19)22(32)31-11-10-29-14-24(31,4)5/h6-9,12-13,29H,10-11,14H2,1-5H3.
What are the key properties of [7-tert-butyl-5-[4-(trifluoromethyl)phenyl]furo[3,2-b]pyridin-2-yl]-(2,2-dimethylpiperazin-1-yl)methanone?
[7-tert-butyl-5-[4-(trifluoromethyl)phenyl]furo[3,2-b]pyridin-2-yl]-(2,2-dimethylpiperazin-1-yl)methanone has a molecular weight of 459.51 g/mol, XLogP of 5.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-tert-butyl-5-[4-(trifluoromethyl)phenyl]furo[3,2-b]pyridin-2-yl]-(2,2-dimethylpiperazin-1-yl)methanone is sourced from PubChem (CID 122573860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).