4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-N-methylsulfonylpiperazine-1-carboxamide

C26H30ClFN4O5S — CID 122573858

IUPAC4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-N-methylsulfonylpiperazine-1-carboxamide
SMILESCC(C)(C)c1cc(-c2ccc(Cl)c(F)c2)nc2cc(C(=O)N3CCN(C(=O)NS(C)(=O)=O)CC3(C)C)oc12
InChIInChI=1S/C26H30ClFN4O5S/c1-25(2,3)16-12-19(15-7-8-17(27)18(28)11-15)29-20-13-21(37-22(16)20)23(33)32-10-9-31(14-26(32,4)5)24(34)30-38(6,35)36/h7-8,11-13H,9-10,14H2,1-6H3,(H,30,34)
InChIKeyFPMVKQFLLMPOFN-UHFFFAOYSA-N
MW565.07 g/mol
LogP4.79
Rot. Bonds3

About 4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-N-methylsulfonylpiperazine-1-carboxamide

4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-N-methylsulfonylpiperazine-1-carboxamide (PubChem CID 122573858) has the molecular formula C26H30ClFN4O5S and a molecular weight of 565.07 g/mol. Its IUPAC name is 4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-N-methylsulfonylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-N-methylsulfonylpiperazine-1-carboxamide
PubChem CID122573858
Molecular FormulaC26H30ClFN4O5S
Molecular Weight565.07 g/mol
Exact Mass564.16
IUPAC Name4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-N-methylsulfonylpiperazine-1-carboxamide
SMILESCC(C)(C)c1cc(-c2ccc(Cl)c(F)c2)nc2cc(C(=O)N3CCN(C(=O)NS(C)(=O)=O)CC3(C)C)oc12
InChIInChI=1S/C26H30ClFN4O5S/c1-25(2,3)16-12-19(15-7-8-17(27)18(28)11-15)29-20-13-21(37-22(16)20)23(33)32-10-9-31(14-26(32,4)5)24(34)30-38(6,35)36/h7-8,11-13H,9-10,14H2,1-6H3,(H,30,34)
InChIKeyFPMVKQFLLMPOFN-UHFFFAOYSA-N
XLogP4.79
TPSA112.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.07
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-N-methylsulfonylpiperazine-1-carboxamide?
The IUPAC name of 4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-N-methylsulfonylpiperazine-1-carboxamide (CID 122573858) is 4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-N-methylsulfonylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-N-methylsulfonylpiperazine-1-carboxamide?
The canonical SMILES for 4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-N-methylsulfonylpiperazine-1-carboxamide is CC(C)(C)c1cc(-c2ccc(Cl)c(F)c2)nc2cc(C(=O)N3CCN(C(=O)NS(C)(=O)=O)CC3(C)C)oc12.
What is the InChIKey of 4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-N-methylsulfonylpiperazine-1-carboxamide?
The InChIKey is FPMVKQFLLMPOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClFN4O5S/c1-25(2,3)16-12-19(15-7-8-17(27)18(28)11-15)29-20-13-21(37-22(16)20)23(33)32-10-9-31(14-26(32,4)5)24(34)30-38(6,35)36/h7-8,11-13H,9-10,14H2,1-6H3,(H,30,34).
What are the key properties of 4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-N-methylsulfonylpiperazine-1-carboxamide?
4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-N-methylsulfonylpiperazine-1-carboxamide has a molecular weight of 565.07 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-N-methylsulfonylpiperazine-1-carboxamide is sourced from PubChem (CID 122573858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).