1-[2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid

C33H39ClFN3O5 — CID 134296899

IUPAC1-[2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid
SMILESCC(C)(C)c1cc(-c2ccc(Cl)c(F)c2)nc2cc(C(=O)N3CCN(C(=O)CC4(C(=O)O)CCCCC4)CC3(C)C)oc12
InChIInChI=1S/C33H39ClFN3O5/c1-31(2,3)21-16-24(20-9-10-22(34)23(35)15-20)36-25-17-26(43-28(21)25)29(40)38-14-13-37(19-32(38,4)5)27(39)18-33(30(41)42)11-7-6-8-12-33/h9-10,15-17H,6-8,11-14,18-19H2,1-5H3,(H,41,42)
InChIKeyFQBARZZKXGCKSX-UHFFFAOYSA-N
MW612.14 g/mol
LogP7.07
Rot. Bonds5

About 1-[2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid

1-[2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid (PubChem CID 134296899) has the molecular formula C33H39ClFN3O5 and a molecular weight of 612.14 g/mol. Its IUPAC name is 1-[2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid
PubChem CID134296899
Molecular FormulaC33H39ClFN3O5
Molecular Weight612.14 g/mol
Exact Mass611.26
IUPAC Name1-[2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid
SMILESCC(C)(C)c1cc(-c2ccc(Cl)c(F)c2)nc2cc(C(=O)N3CCN(C(=O)CC4(C(=O)O)CCCCC4)CC3(C)C)oc12
InChIInChI=1S/C33H39ClFN3O5/c1-31(2,3)21-16-24(20-9-10-22(34)23(35)15-20)36-25-17-26(43-28(21)25)29(40)38-14-13-37(19-32(38,4)5)27(39)18-33(30(41)42)11-7-6-8-12-33/h9-10,15-17H,6-8,11-14,18-19H2,1-5H3,(H,41,42)
InChIKeyFQBARZZKXGCKSX-UHFFFAOYSA-N
XLogP7.07
TPSA103.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.14
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid (CID 134296899) is 1-[2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid is CC(C)(C)c1cc(-c2ccc(Cl)c(F)c2)nc2cc(C(=O)N3CCN(C(=O)CC4(C(=O)O)CCCCC4)CC3(C)C)oc12.
What is the InChIKey of 1-[2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid?
The InChIKey is FQBARZZKXGCKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39ClFN3O5/c1-31(2,3)21-16-24(20-9-10-22(34)23(35)15-20)36-25-17-26(43-28(21)25)29(40)38-14-13-37(19-32(38,4)5)27(39)18-33(30(41)42)11-7-6-8-12-33/h9-10,15-17H,6-8,11-14,18-19H2,1-5H3,(H,41,42).
What are the key properties of 1-[2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid?
1-[2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid has a molecular weight of 612.14 g/mol, XLogP of 7.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 134296899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).