1-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-[1-(hydroxymethyl)cyclopentyl]ethanone

C32H39ClFN3O4 — CID 134296723

IUPAC1-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-[1-(hydroxymethyl)cyclopentyl]ethanone
SMILESCC(C)(C)c1cc(-c2ccc(Cl)c(F)c2)nc2cc(C(=O)N3CCN(C(=O)CC4(CO)CCCC4)CC3(C)C)oc12
InChIInChI=1S/C32H39ClFN3O4/c1-30(2,3)21-15-24(20-8-9-22(33)23(34)14-20)35-25-16-26(41-28(21)25)29(40)37-13-12-36(18-31(37,4)5)27(39)17-32(19-38)10-6-7-11-32/h8-9,14-16,38H,6-7,10-13,17-19H2,1-5H3
InChIKeyDBJZPESQOKGLQX-UHFFFAOYSA-N
MW584.13 g/mol
LogP6.59
Rot. Bonds5

About 1-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-[1-(hydroxymethyl)cyclopentyl]ethanone

1-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-[1-(hydroxymethyl)cyclopentyl]ethanone (PubChem CID 134296723) has the molecular formula C32H39ClFN3O4 and a molecular weight of 584.13 g/mol. Its IUPAC name is 1-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-[1-(hydroxymethyl)cyclopentyl]ethanone.

Molecular Properties

Compound Name1-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-[1-(hydroxymethyl)cyclopentyl]ethanone
PubChem CID134296723
Molecular FormulaC32H39ClFN3O4
Molecular Weight584.13 g/mol
Exact Mass583.26
IUPAC Name1-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-[1-(hydroxymethyl)cyclopentyl]ethanone
SMILESCC(C)(C)c1cc(-c2ccc(Cl)c(F)c2)nc2cc(C(=O)N3CCN(C(=O)CC4(CO)CCCC4)CC3(C)C)oc12
InChIInChI=1S/C32H39ClFN3O4/c1-30(2,3)21-15-24(20-8-9-22(33)23(34)14-20)35-25-16-26(41-28(21)25)29(40)37-13-12-36(18-31(37,4)5)27(39)17-32(19-38)10-6-7-11-32/h8-9,14-16,38H,6-7,10-13,17-19H2,1-5H3
InChIKeyDBJZPESQOKGLQX-UHFFFAOYSA-N
XLogP6.59
TPSA86.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.13
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-[1-(hydroxymethyl)cyclopentyl]ethanone?
The IUPAC name of 1-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-[1-(hydroxymethyl)cyclopentyl]ethanone (CID 134296723) is 1-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-[1-(hydroxymethyl)cyclopentyl]ethanone.
What is the SMILES notation for 1-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-[1-(hydroxymethyl)cyclopentyl]ethanone?
The canonical SMILES for 1-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-[1-(hydroxymethyl)cyclopentyl]ethanone is CC(C)(C)c1cc(-c2ccc(Cl)c(F)c2)nc2cc(C(=O)N3CCN(C(=O)CC4(CO)CCCC4)CC3(C)C)oc12.
What is the InChIKey of 1-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-[1-(hydroxymethyl)cyclopentyl]ethanone?
The InChIKey is DBJZPESQOKGLQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39ClFN3O4/c1-30(2,3)21-15-24(20-8-9-22(33)23(34)14-20)35-25-16-26(41-28(21)25)29(40)37-13-12-36(18-31(37,4)5)27(39)17-32(19-38)10-6-7-11-32/h8-9,14-16,38H,6-7,10-13,17-19H2,1-5H3.
What are the key properties of 1-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-[1-(hydroxymethyl)cyclopentyl]ethanone?
1-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-[1-(hydroxymethyl)cyclopentyl]ethanone has a molecular weight of 584.13 g/mol, XLogP of 6.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-[1-(hydroxymethyl)cyclopentyl]ethanone is sourced from PubChem (CID 134296723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).