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

C24H27ClFN3O2 — CID 122573890

IUPAC[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridin-2-yl]-(2,2-dimethylpiperazin-1-yl)methanone
SMILESCC(C)(C)c1cc(-c2ccc(Cl)c(F)c2)nc2cc(C(=O)N3CCNCC3(C)C)oc12
InChIInChI=1S/C24H27ClFN3O2/c1-23(2,3)15-11-18(14-6-7-16(25)17(26)10-14)28-19-12-20(31-21(15)19)22(30)29-9-8-27-13-24(29,4)5/h6-7,10-12,27H,8-9,13H2,1-5H3
InChIKeyHCYJOFUTPVSDSO-UHFFFAOYSA-N
MW443.95 g/mol
LogP5.41
Rot. Bonds2

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

[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridin-2-yl]-(2,2-dimethylpiperazin-1-yl)methanone (PubChem CID 122573890) has the molecular formula C24H27ClFN3O2 and a molecular weight of 443.95 g/mol. Its IUPAC name is [7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridin-2-yl]-(2,2-dimethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridin-2-yl]-(2,2-dimethylpiperazin-1-yl)methanone
PubChem CID122573890
Molecular FormulaC24H27ClFN3O2
Molecular Weight443.95 g/mol
Exact Mass443.18
IUPAC Name[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridin-2-yl]-(2,2-dimethylpiperazin-1-yl)methanone
SMILESCC(C)(C)c1cc(-c2ccc(Cl)c(F)c2)nc2cc(C(=O)N3CCNCC3(C)C)oc12
InChIInChI=1S/C24H27ClFN3O2/c1-23(2,3)15-11-18(14-6-7-16(25)17(26)10-14)28-19-12-20(31-21(15)19)22(30)29-9-8-27-13-24(29,4)5/h6-7,10-12,27H,8-9,13H2,1-5H3
InChIKeyHCYJOFUTPVSDSO-UHFFFAOYSA-N
XLogP5.41
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.95
LogP ≤ 55.41
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-chloro-3-fluorophenyl)furo[3,2-b]pyridin-2-yl]-(2,2-dimethylpiperazin-1-yl)methanone?
The IUPAC name of [7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridin-2-yl]-(2,2-dimethylpiperazin-1-yl)methanone (CID 122573890) is [7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridin-2-yl]-(2,2-dimethylpiperazin-1-yl)methanone.
What is the SMILES notation for [7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridin-2-yl]-(2,2-dimethylpiperazin-1-yl)methanone?
The canonical SMILES for [7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridin-2-yl]-(2,2-dimethylpiperazin-1-yl)methanone is CC(C)(C)c1cc(-c2ccc(Cl)c(F)c2)nc2cc(C(=O)N3CCNCC3(C)C)oc12.
What is the InChIKey of [7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridin-2-yl]-(2,2-dimethylpiperazin-1-yl)methanone?
The InChIKey is HCYJOFUTPVSDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClFN3O2/c1-23(2,3)15-11-18(14-6-7-16(25)17(26)10-14)28-19-12-20(31-21(15)19)22(30)29-9-8-27-13-24(29,4)5/h6-7,10-12,27H,8-9,13H2,1-5H3.
What are the key properties of [7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridin-2-yl]-(2,2-dimethylpiperazin-1-yl)methanone?
[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridin-2-yl]-(2,2-dimethylpiperazin-1-yl)methanone has a molecular weight of 443.95 g/mol, XLogP of 5.41, 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-chloro-3-fluorophenyl)furo[3,2-b]pyridin-2-yl]-(2,2-dimethylpiperazin-1-yl)methanone is sourced from PubChem (CID 122573890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).