4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(5-methyl-1H-pyrazol-3-yl)piperazin-2-one

C28H30ClN5O3 — CID 122574100

IUPAC4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(5-methyl-1H-pyrazol-3-yl)piperazin-2-one
SMILESCc1cc(N2CCN(C(=O)c3cc4nc(-c5ccc(Cl)cc5)cc(C(C)(C)C)c4o3)C(C)(C)C2=O)n[nH]1
InChIInChI=1S/C28H30ClN5O3/c1-16-13-23(32-31-16)33-11-12-34(28(5,6)26(33)36)25(35)22-15-21-24(37-22)19(27(2,3)4)14-20(30-21)17-7-9-18(29)10-8-17/h7-10,13-15H,11-12H2,1-6H3,(H,31,32)
InChIKeyWIGSXHAOYNUGTR-UHFFFAOYSA-N
MW520.03 g/mol
LogP5.74
Rot. Bonds3

About 4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(5-methyl-1H-pyrazol-3-yl)piperazin-2-one

4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(5-methyl-1H-pyrazol-3-yl)piperazin-2-one (PubChem CID 122574100) has the molecular formula C28H30ClN5O3 and a molecular weight of 520.03 g/mol. Its IUPAC name is 4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(5-methyl-1H-pyrazol-3-yl)piperazin-2-one.

Molecular Properties

Compound Name4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(5-methyl-1H-pyrazol-3-yl)piperazin-2-one
PubChem CID122574100
Molecular FormulaC28H30ClN5O3
Molecular Weight520.03 g/mol
Exact Mass519.20
IUPAC Name4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(5-methyl-1H-pyrazol-3-yl)piperazin-2-one
SMILESCc1cc(N2CCN(C(=O)c3cc4nc(-c5ccc(Cl)cc5)cc(C(C)(C)C)c4o3)C(C)(C)C2=O)n[nH]1
InChIInChI=1S/C28H30ClN5O3/c1-16-13-23(32-31-16)33-11-12-34(28(5,6)26(33)36)25(35)22-15-21-24(37-22)19(27(2,3)4)14-20(30-21)17-7-9-18(29)10-8-17/h7-10,13-15H,11-12H2,1-6H3,(H,31,32)
InChIKeyWIGSXHAOYNUGTR-UHFFFAOYSA-N
XLogP5.74
TPSA95.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.03
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(5-methyl-1H-pyrazol-3-yl)piperazin-2-one?
The IUPAC name of 4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(5-methyl-1H-pyrazol-3-yl)piperazin-2-one (CID 122574100) is 4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(5-methyl-1H-pyrazol-3-yl)piperazin-2-one.
What is the SMILES notation for 4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(5-methyl-1H-pyrazol-3-yl)piperazin-2-one?
The canonical SMILES for 4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(5-methyl-1H-pyrazol-3-yl)piperazin-2-one is Cc1cc(N2CCN(C(=O)c3cc4nc(-c5ccc(Cl)cc5)cc(C(C)(C)C)c4o3)C(C)(C)C2=O)n[nH]1.
What is the InChIKey of 4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(5-methyl-1H-pyrazol-3-yl)piperazin-2-one?
The InChIKey is WIGSXHAOYNUGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN5O3/c1-16-13-23(32-31-16)33-11-12-34(28(5,6)26(33)36)25(35)22-15-21-24(37-22)19(27(2,3)4)14-20(30-21)17-7-9-18(29)10-8-17/h7-10,13-15H,11-12H2,1-6H3,(H,31,32).
What are the key properties of 4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(5-methyl-1H-pyrazol-3-yl)piperazin-2-one?
4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(5-methyl-1H-pyrazol-3-yl)piperazin-2-one has a molecular weight of 520.03 g/mol, XLogP of 5.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(5-methyl-1H-pyrazol-3-yl)piperazin-2-one is sourced from PubChem (CID 122574100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).