N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-fluoro-N-[(1S)-1-phenylethyl]benzamide

C33H34FN5O4 — CID 98411806

IUPACN-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-fluoro-N-[(1S)-1-phenylethyl]benzamide
SMILESCOc1ccc(-c2ccc(N3CCN(C(=O)CN(C(=O)c4cccc(F)c4)[C@@H](C)c4ccccc4)CC3)nn2)c(OC)c1
InChIInChI=1S/C33H34FN5O4/c1-23(24-8-5-4-6-9-24)39(33(41)25-10-7-11-26(34)20-25)22-32(40)38-18-16-37(17-19-38)31-15-14-29(35-36-31)28-13-12-27(42-2)21-30(28)43-3/h4-15,20-21,23H,16-19,22H2,1-3H3/t23-/m0/s1
InChIKeyFGMSRTWKZPHYMO-QHCPKHFHSA-N
MW583.66 g/mol
LogP4.85
Rot. Bonds9

About N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-fluoro-N-[(1S)-1-phenylethyl]benzamide

N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-fluoro-N-[(1S)-1-phenylethyl]benzamide (PubChem CID 98411806) has the molecular formula C33H34FN5O4 and a molecular weight of 583.66 g/mol. Its IUPAC name is N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-fluoro-N-[(1S)-1-phenylethyl]benzamide.

Molecular Properties

Compound NameN-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-fluoro-N-[(1S)-1-phenylethyl]benzamide
PubChem CID98411806
Molecular FormulaC33H34FN5O4
Molecular Weight583.66 g/mol
Exact Mass583.26
IUPAC NameN-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-fluoro-N-[(1S)-1-phenylethyl]benzamide
SMILESCOc1ccc(-c2ccc(N3CCN(C(=O)CN(C(=O)c4cccc(F)c4)[C@@H](C)c4ccccc4)CC3)nn2)c(OC)c1
InChIInChI=1S/C33H34FN5O4/c1-23(24-8-5-4-6-9-24)39(33(41)25-10-7-11-26(34)20-25)22-32(40)38-18-16-37(17-19-38)31-15-14-29(35-36-31)28-13-12-27(42-2)21-30(28)43-3/h4-15,20-21,23H,16-19,22H2,1-3H3/t23-/m0/s1
InChIKeyFGMSRTWKZPHYMO-QHCPKHFHSA-N
XLogP4.85
TPSA88.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.66
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(1-phenylethyl)benzamide
CID 42833366
N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-fluoro-N-(2-methylpropyl)benzamide
CID 42833931
N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-fluoro-N-[(1S)-1-phenylethyl]benzamide
CID 98414610
N-[2-[4-[6-(2,4-dichlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-fluoro-N-[(1S)-1-phenylethyl]benzamide
CID 98439573
N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-methoxy-N-(1-phenylethyl)benzamide
CID 46001862
3-methoxy-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-[(1R)-1-phenylethyl]benzamide
CID 98442519
N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-[(1R)-1-phenylethyl]acetamide
CID 93156910
2-chloro-N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-[(1S)-1-phenylethyl]benzamide
CID 98433673
N-cyclopropyl-N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-3-fluorobenzamide
CID 46000822
N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-3-methyl-N-(1-phenylethyl)butanamide
CID 46000809
N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-(1-phenylethyl)benzamide
CID 46147783
N-[(2S)-butan-2-yl]-N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-fluorobenzamide
CID 98372928

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-fluoro-N-[(1S)-1-phenylethyl]benzamide?
The IUPAC name of N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-fluoro-N-[(1S)-1-phenylethyl]benzamide (CID 98411806) is N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-fluoro-N-[(1S)-1-phenylethyl]benzamide.
What is the SMILES notation for N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-fluoro-N-[(1S)-1-phenylethyl]benzamide?
The canonical SMILES for N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-fluoro-N-[(1S)-1-phenylethyl]benzamide is COc1ccc(-c2ccc(N3CCN(C(=O)CN(C(=O)c4cccc(F)c4)[C@@H](C)c4ccccc4)CC3)nn2)c(OC)c1.
What is the InChIKey of N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-fluoro-N-[(1S)-1-phenylethyl]benzamide?
The InChIKey is FGMSRTWKZPHYMO-QHCPKHFHSA-N. The full InChI is InChI=1S/C33H34FN5O4/c1-23(24-8-5-4-6-9-24)39(33(41)25-10-7-11-26(34)20-25)22-32(40)38-18-16-37(17-19-38)31-15-14-29(35-36-31)28-13-12-27(42-2)21-30(28)43-3/h4-15,20-21,23H,16-19,22H2,1-3H3/t23-/m0/s1.
What are the key properties of N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-fluoro-N-[(1S)-1-phenylethyl]benzamide?
N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-fluoro-N-[(1S)-1-phenylethyl]benzamide has a molecular weight of 583.66 g/mol, XLogP of 4.85, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-fluoro-N-[(1S)-1-phenylethyl]benzamide is sourced from PubChem (CID 98411806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).