N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-fluoro-N-(furan-2-ylmethyl)benzamide

C28H25ClFN5O3 — CID 42834107

IUPACN-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-fluoro-N-(furan-2-ylmethyl)benzamide
SMILESO=C(CN(Cc1ccco1)C(=O)c1ccc(F)cc1)N1CCN(c2ccc(-c3ccccc3Cl)nn2)CC1
InChIInChI=1S/C28H25ClFN5O3/c29-24-6-2-1-5-23(24)25-11-12-26(32-31-25)33-13-15-34(16-14-33)27(36)19-35(18-22-4-3-17-38-22)28(37)20-7-9-21(30)10-8-20/h1-12,17H,13-16,18-19H2
InChIKeyWVKRRAKJIYUNBQ-UHFFFAOYSA-N
MW533.99 g/mol
LogP4.52
Rot. Bonds7

About N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-fluoro-N-(furan-2-ylmethyl)benzamide

N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-fluoro-N-(furan-2-ylmethyl)benzamide (PubChem CID 42834107) has the molecular formula C28H25ClFN5O3 and a molecular weight of 533.99 g/mol. Its IUPAC name is N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-fluoro-N-(furan-2-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-fluoro-N-(furan-2-ylmethyl)benzamide
PubChem CID42834107
Molecular FormulaC28H25ClFN5O3
Molecular Weight533.99 g/mol
Exact Mass533.16
IUPAC NameN-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-fluoro-N-(furan-2-ylmethyl)benzamide
SMILESO=C(CN(Cc1ccco1)C(=O)c1ccc(F)cc1)N1CCN(c2ccc(-c3ccccc3Cl)nn2)CC1
InChIInChI=1S/C28H25ClFN5O3/c29-24-6-2-1-5-23(24)25-11-12-26(32-31-25)33-13-15-34(16-14-33)27(36)19-35(18-22-4-3-17-38-22)28(37)20-7-9-21(30)10-8-20/h1-12,17H,13-16,18-19H2
InChIKeyWVKRRAKJIYUNBQ-UHFFFAOYSA-N
XLogP4.52
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.99
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-fluoro-N-(furan-2-ylmethyl)benzamide?
The IUPAC name of N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-fluoro-N-(furan-2-ylmethyl)benzamide (CID 42834107) is N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-fluoro-N-(furan-2-ylmethyl)benzamide.
What is the SMILES notation for N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-fluoro-N-(furan-2-ylmethyl)benzamide?
The canonical SMILES for N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-fluoro-N-(furan-2-ylmethyl)benzamide is O=C(CN(Cc1ccco1)C(=O)c1ccc(F)cc1)N1CCN(c2ccc(-c3ccccc3Cl)nn2)CC1.
What is the InChIKey of N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-fluoro-N-(furan-2-ylmethyl)benzamide?
The InChIKey is WVKRRAKJIYUNBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClFN5O3/c29-24-6-2-1-5-23(24)25-11-12-26(32-31-25)33-13-15-34(16-14-33)27(36)19-35(18-22-4-3-17-38-22)28(37)20-7-9-21(30)10-8-20/h1-12,17H,13-16,18-19H2.
What are the key properties of N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-fluoro-N-(furan-2-ylmethyl)benzamide?
N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-fluoro-N-(furan-2-ylmethyl)benzamide has a molecular weight of 533.99 g/mol, XLogP of 4.52, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-fluoro-N-(furan-2-ylmethyl)benzamide is sourced from PubChem (CID 42834107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).