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

C27H32FN3O4S — CID 134296634

IUPAC[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]-(4-cyclopropylsulfonyl-2,2-dimethylpiperazin-1-yl)methanone
SMILESCC(C)(C)c1cc(-c2ccc(F)cc2)nc2cc(C(=O)N3CCN(S(=O)(=O)C4CC4)CC3(C)C)oc12
InChIInChI=1S/C27H32FN3O4S/c1-26(2,3)20-14-21(17-6-8-18(28)9-7-17)29-22-15-23(35-24(20)22)25(32)31-13-12-30(16-27(31,4)5)36(33,34)19-10-11-19/h6-9,14-15,19H,10-13,16H2,1-5H3
InChIKeyIJEWLMFFAMDJNQ-UHFFFAOYSA-N
MW513.64 g/mol
LogP4.96
Rot. Bonds4

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

[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]-(4-cyclopropylsulfonyl-2,2-dimethylpiperazin-1-yl)methanone (PubChem CID 134296634) has the molecular formula C27H32FN3O4S and a molecular weight of 513.64 g/mol. Its IUPAC name is [7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]-(4-cyclopropylsulfonyl-2,2-dimethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]-(4-cyclopropylsulfonyl-2,2-dimethylpiperazin-1-yl)methanone
PubChem CID134296634
Molecular FormulaC27H32FN3O4S
Molecular Weight513.64 g/mol
Exact Mass513.21
IUPAC Name[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]-(4-cyclopropylsulfonyl-2,2-dimethylpiperazin-1-yl)methanone
SMILESCC(C)(C)c1cc(-c2ccc(F)cc2)nc2cc(C(=O)N3CCN(S(=O)(=O)C4CC4)CC3(C)C)oc12
InChIInChI=1S/C27H32FN3O4S/c1-26(2,3)20-14-21(17-6-8-18(28)9-7-17)29-22-15-23(35-24(20)22)25(32)31-13-12-30(16-27(31,4)5)36(33,34)19-10-11-19/h6-9,14-15,19H,10-13,16H2,1-5H3
InChIKeyIJEWLMFFAMDJNQ-UHFFFAOYSA-N
XLogP4.96
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.64
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]-(4-cyclopropylsulfonyl-2,2-dimethylpiperazin-1-yl)methanone?
The IUPAC name of [7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]-(4-cyclopropylsulfonyl-2,2-dimethylpiperazin-1-yl)methanone (CID 134296634) is [7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]-(4-cyclopropylsulfonyl-2,2-dimethylpiperazin-1-yl)methanone.
What is the SMILES notation for [7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]-(4-cyclopropylsulfonyl-2,2-dimethylpiperazin-1-yl)methanone?
The canonical SMILES for [7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]-(4-cyclopropylsulfonyl-2,2-dimethylpiperazin-1-yl)methanone is CC(C)(C)c1cc(-c2ccc(F)cc2)nc2cc(C(=O)N3CCN(S(=O)(=O)C4CC4)CC3(C)C)oc12.
What is the InChIKey of [7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]-(4-cyclopropylsulfonyl-2,2-dimethylpiperazin-1-yl)methanone?
The InChIKey is IJEWLMFFAMDJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN3O4S/c1-26(2,3)20-14-21(17-6-8-18(28)9-7-17)29-22-15-23(35-24(20)22)25(32)31-13-12-30(16-27(31,4)5)36(33,34)19-10-11-19/h6-9,14-15,19H,10-13,16H2,1-5H3.
What are the key properties of [7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]-(4-cyclopropylsulfonyl-2,2-dimethylpiperazin-1-yl)methanone?
[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]-(4-cyclopropylsulfonyl-2,2-dimethylpiperazin-1-yl)methanone has a molecular weight of 513.64 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]-(4-cyclopropylsulfonyl-2,2-dimethylpiperazin-1-yl)methanone is sourced from PubChem (CID 134296634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).