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

C25H29ClF3N3O2 — CID 122573859

IUPAC[7-tert-butyl-5-[4-(trifluoromethyl)phenyl]furo[3,2-b]pyridin-2-yl]-(2,2-dimethylpiperazin-1-yl)methanone;hydrochloride
SMILESCC(C)(C)c1cc(-c2ccc(C(F)(F)F)cc2)nc2cc(C(=O)N3CCNCC3(C)C)oc12.Cl
InChIInChI=1S/C25H28F3N3O2.ClH/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;1H
InChIKeyDYPGMYAWBMQBLI-UHFFFAOYSA-N
MW495.97 g/mol
LogP6.06
Rot. Bonds2

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

[7-tert-butyl-5-[4-(trifluoromethyl)phenyl]furo[3,2-b]pyridin-2-yl]-(2,2-dimethylpiperazin-1-yl)methanone;hydrochloride (PubChem CID 122573859) has the molecular formula C25H29ClF3N3O2 and a molecular weight of 495.97 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;hydrochloride.

Molecular Properties

Compound Name[7-tert-butyl-5-[4-(trifluoromethyl)phenyl]furo[3,2-b]pyridin-2-yl]-(2,2-dimethylpiperazin-1-yl)methanone;hydrochloride
PubChem CID122573859
Molecular FormulaC25H29ClF3N3O2
Molecular Weight495.97 g/mol
Exact Mass495.19
IUPAC Name[7-tert-butyl-5-[4-(trifluoromethyl)phenyl]furo[3,2-b]pyridin-2-yl]-(2,2-dimethylpiperazin-1-yl)methanone;hydrochloride
SMILESCC(C)(C)c1cc(-c2ccc(C(F)(F)F)cc2)nc2cc(C(=O)N3CCNCC3(C)C)oc12.Cl
InChIInChI=1S/C25H28F3N3O2.ClH/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;1H
InChIKeyDYPGMYAWBMQBLI-UHFFFAOYSA-N
XLogP6.06
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.97
LogP ≤ 56.06
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;hydrochloride?
The IUPAC name of [7-tert-butyl-5-[4-(trifluoromethyl)phenyl]furo[3,2-b]pyridin-2-yl]-(2,2-dimethylpiperazin-1-yl)methanone;hydrochloride (CID 122573859) is [7-tert-butyl-5-[4-(trifluoromethyl)phenyl]furo[3,2-b]pyridin-2-yl]-(2,2-dimethylpiperazin-1-yl)methanone;hydrochloride.
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;hydrochloride?
The canonical SMILES for [7-tert-butyl-5-[4-(trifluoromethyl)phenyl]furo[3,2-b]pyridin-2-yl]-(2,2-dimethylpiperazin-1-yl)methanone;hydrochloride is CC(C)(C)c1cc(-c2ccc(C(F)(F)F)cc2)nc2cc(C(=O)N3CCNCC3(C)C)oc12.Cl.
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;hydrochloride?
The InChIKey is DYPGMYAWBMQBLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N3O2.ClH/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;1H.
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;hydrochloride?
[7-tert-butyl-5-[4-(trifluoromethyl)phenyl]furo[3,2-b]pyridin-2-yl]-(2,2-dimethylpiperazin-1-yl)methanone;hydrochloride has a molecular weight of 495.97 g/mol, XLogP of 6.06, 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;hydrochloride is sourced from PubChem (CID 122573859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).