N-cyclopropyl-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclobutanecarboxamide

C25H30FN5O2 — CID 46001801

IUPACN-cyclopropyl-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclobutanecarboxamide
SMILESO=C(CN(C(=O)C1CCC1)C1CC1)N1CCCN(c2ccc(-c3ccc(F)cc3)nn2)CC1
InChIInChI=1S/C25H30FN5O2/c26-20-7-5-18(6-8-20)22-11-12-23(28-27-22)29-13-2-14-30(16-15-29)24(32)17-31(21-9-10-21)25(33)19-3-1-4-19/h5-8,11-12,19,21H,1-4,9-10,13-17H2
InChIKeyXWFPLFAWSUVPSZ-UHFFFAOYSA-N
MW451.55 g/mol
LogP3.11
Rot. Bonds6

About N-cyclopropyl-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclobutanecarboxamide

N-cyclopropyl-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclobutanecarboxamide (PubChem CID 46001801) has the molecular formula C25H30FN5O2 and a molecular weight of 451.55 g/mol. Its IUPAC name is N-cyclopropyl-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-cyclopropyl-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclobutanecarboxamide
PubChem CID46001801
Molecular FormulaC25H30FN5O2
Molecular Weight451.55 g/mol
Exact Mass451.24
IUPAC NameN-cyclopropyl-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclobutanecarboxamide
SMILESO=C(CN(C(=O)C1CCC1)C1CC1)N1CCCN(c2ccc(-c3ccc(F)cc3)nn2)CC1
InChIInChI=1S/C25H30FN5O2/c26-20-7-5-18(6-8-20)22-11-12-23(28-27-22)29-13-2-14-30(16-15-29)24(32)17-31(21-9-10-21)25(33)19-3-1-4-19/h5-8,11-12,19,21H,1-4,9-10,13-17H2
InChIKeyXWFPLFAWSUVPSZ-UHFFFAOYSA-N
XLogP3.11
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-butan-2-yl]-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclopropanecarboxamide
CID 93158127
N-butan-2-yl-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclopropanecarboxamide
CID 46002591
N-cyclopropyl-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclopropanecarboxamide
CID 46000776
N-[(2S)-butan-2-yl]-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]cyclobutanecarboxamide
CID 93156860
N-butan-2-yl-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclobutanecarboxamide
CID 42832697
N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-cyclopropylcyclopropanecarboxamide
CID 46001868
N-[(2R)-butan-2-yl]-4-fluoro-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
CID 93158116
N-[(2S)-butan-2-yl]-4-fluoro-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
CID 93158117
1-[(2R)-butan-2-yl]-3-ethyl-1-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]urea
CID 93158157
1-butan-2-yl-3-ethyl-1-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]urea
CID 46002748
N-(cyclopropylmethyl)-N-[2-oxo-2-[4-[6-(4-phenylphenyl)pyridazin-3-yl]piperazin-1-yl]ethyl]cyclobutanecarboxamide
CID 46006197
1-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-3-propan-2-yl-1-propylurea
CID 42834269

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclobutanecarboxamide?
The IUPAC name of N-cyclopropyl-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclobutanecarboxamide (CID 46001801) is N-cyclopropyl-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclobutanecarboxamide.
What is the SMILES notation for N-cyclopropyl-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclobutanecarboxamide?
The canonical SMILES for N-cyclopropyl-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclobutanecarboxamide is O=C(CN(C(=O)C1CCC1)C1CC1)N1CCCN(c2ccc(-c3ccc(F)cc3)nn2)CC1.
What is the InChIKey of N-cyclopropyl-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclobutanecarboxamide?
The InChIKey is XWFPLFAWSUVPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN5O2/c26-20-7-5-18(6-8-20)22-11-12-23(28-27-22)29-13-2-14-30(16-15-29)24(32)17-31(21-9-10-21)25(33)19-3-1-4-19/h5-8,11-12,19,21H,1-4,9-10,13-17H2.
What are the key properties of N-cyclopropyl-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclobutanecarboxamide?
N-cyclopropyl-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclobutanecarboxamide has a molecular weight of 451.55 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclobutanecarboxamide is sourced from PubChem (CID 46001801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).