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

C30H36FN5O4 — CID 98370603

IUPACN-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-2-fluoro-N-[(2R)-2-methylbutyl]benzamide
SMILESCC[C@@H](C)CN(CC(=O)N1CCN(c2ccc(-c3ccc(OC)c(OC)c3)nn2)CC1)C(=O)c1ccccc1F
InChIInChI=1S/C30H36FN5O4/c1-5-21(2)19-36(30(38)23-8-6-7-9-24(23)31)20-29(37)35-16-14-34(15-17-35)28-13-11-25(32-33-28)22-10-12-26(39-3)27(18-22)40-4/h6-13,18,21H,5,14-17,19-20H2,1-4H3/t21-/m1/s1
InChIKeyYGBJXJQBSFXYER-OAQYLSRUSA-N
MW549.65 g/mol
LogP4.14
Rot. Bonds10

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

N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-2-fluoro-N-[(2R)-2-methylbutyl]benzamide (PubChem CID 98370603) has the molecular formula C30H36FN5O4 and a molecular weight of 549.65 g/mol. Its IUPAC name is N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-2-fluoro-N-[(2R)-2-methylbutyl]benzamide.

Molecular Properties

Compound NameN-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-2-fluoro-N-[(2R)-2-methylbutyl]benzamide
PubChem CID98370603
Molecular FormulaC30H36FN5O4
Molecular Weight549.65 g/mol
Exact Mass549.28
IUPAC NameN-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-2-fluoro-N-[(2R)-2-methylbutyl]benzamide
SMILESCC[C@@H](C)CN(CC(=O)N1CCN(c2ccc(-c3ccc(OC)c(OC)c3)nn2)CC1)C(=O)c1ccccc1F
InChIInChI=1S/C30H36FN5O4/c1-5-21(2)19-36(30(38)23-8-6-7-9-24(23)31)20-29(37)35-16-14-34(15-17-35)28-13-11-25(32-33-28)22-10-12-26(39-3)27(18-22)40-4/h6-13,18,21H,5,14-17,19-20H2,1-4H3/t21-/m1/s1
InChIKeyYGBJXJQBSFXYER-OAQYLSRUSA-N
XLogP4.14
TPSA88.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.65
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2R)-butan-2-yl]-2-fluoro-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]benzamide
CID 93157275
N-[(2S)-butan-2-yl]-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-fluorobenzamide
CID 98373128
N-ethyl-2-fluoro-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]benzamide
CID 42833200
N-[(2R)-butan-2-yl]-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-2-methylbenzamide
CID 98373169
N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-2-methyl-N-(2-methylbutyl)benzamide
CID 46002719
2-fluoro-N-(2-methoxyethyl)-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]benzamide
CID 42832319
N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-propylacetamide
CID 46000671
N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-methyl-N-[(2R)-2-methylbutyl]benzamide
CID 93157315
3-methoxy-N-[(2R)-2-methylbutyl]-N-[2-oxo-2-[4-[6-(4-phenylphenyl)pyridazin-3-yl]piperazin-1-yl]ethyl]benzamide
CID 98371817
4-fluoro-N-[(2S)-2-methylbutyl]-N-[2-oxo-2-[4-[6-(4-phenylphenyl)pyridazin-3-yl]piperazin-1-yl]ethyl]benzamide
CID 98371743
N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-ethyl-4-methylbenzamide
CID 46000652
N-butan-2-yl-4-chloro-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
CID 46000768

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-2-fluoro-N-[(2R)-2-methylbutyl]benzamide?
The IUPAC name of N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-2-fluoro-N-[(2R)-2-methylbutyl]benzamide (CID 98370603) is N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-2-fluoro-N-[(2R)-2-methylbutyl]benzamide.
What is the SMILES notation for N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-2-fluoro-N-[(2R)-2-methylbutyl]benzamide?
The canonical SMILES for N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-2-fluoro-N-[(2R)-2-methylbutyl]benzamide is CC[C@@H](C)CN(CC(=O)N1CCN(c2ccc(-c3ccc(OC)c(OC)c3)nn2)CC1)C(=O)c1ccccc1F.
What is the InChIKey of N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-2-fluoro-N-[(2R)-2-methylbutyl]benzamide?
The InChIKey is YGBJXJQBSFXYER-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H36FN5O4/c1-5-21(2)19-36(30(38)23-8-6-7-9-24(23)31)20-29(37)35-16-14-34(15-17-35)28-13-11-25(32-33-28)22-10-12-26(39-3)27(18-22)40-4/h6-13,18,21H,5,14-17,19-20H2,1-4H3/t21-/m1/s1.
What are the key properties of N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-2-fluoro-N-[(2R)-2-methylbutyl]benzamide?
N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-2-fluoro-N-[(2R)-2-methylbutyl]benzamide has a molecular weight of 549.65 g/mol, XLogP of 4.14, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-2-fluoro-N-[(2R)-2-methylbutyl]benzamide is sourced from PubChem (CID 98370603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).