N-[(2S)-butan-2-yl]-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclopropanecarboxamide

C25H32FN5O2 — CID 93158127

IUPACN-[(2S)-butan-2-yl]-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclopropanecarboxamide
SMILESCC[C@H](C)N(CC(=O)N1CCCN(c2ccc(-c3ccc(F)cc3)nn2)CC1)C(=O)C1CC1
InChIInChI=1S/C25H32FN5O2/c1-3-18(2)31(25(33)20-5-6-20)17-24(32)30-14-4-13-29(15-16-30)23-12-11-22(27-28-23)19-7-9-21(26)10-8-19/h7-12,18,20H,3-6,13-17H2,1-2H3/t18-/m0/s1
InChIKeyJZASSQYZJRDLLY-SFHVURJKSA-N
MW453.56 g/mol
LogP3.36
Rot. Bonds7

About N-[(2S)-butan-2-yl]-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclopropanecarboxamide

N-[(2S)-butan-2-yl]-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclopropanecarboxamide (PubChem CID 93158127) has the molecular formula C25H32FN5O2 and a molecular weight of 453.56 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclopropanecarboxamide
PubChem CID93158127
Molecular FormulaC25H32FN5O2
Molecular Weight453.56 g/mol
Exact Mass453.25
IUPAC NameN-[(2S)-butan-2-yl]-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclopropanecarboxamide
SMILESCC[C@H](C)N(CC(=O)N1CCCN(c2ccc(-c3ccc(F)cc3)nn2)CC1)C(=O)C1CC1
InChIInChI=1S/C25H32FN5O2/c1-3-18(2)31(25(33)20-5-6-20)17-24(32)30-14-4-13-29(15-16-30)23-12-11-22(27-28-23)19-7-9-21(26)10-8-19/h7-12,18,20H,3-6,13-17H2,1-2H3/t18-/m0/s1
InChIKeyJZASSQYZJRDLLY-SFHVURJKSA-N
XLogP3.36
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-butan-2-yl-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclopropanecarboxamide
CID 46002591
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-[(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
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-[(2R)-butan-2-yl]-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)piperazin-1-yl]ethyl]cyclopropanecarboxamide
CID 93155052
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-cyclopropyl-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclobutanecarboxamide
CID 46001801
N-butan-2-yl-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclobutanecarboxamide
CID 42833316
N-[(2S)-butan-2-yl]-3-fluoro-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
CID 93158129
N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-methylbutyl)cyclopropanecarboxamide
CID 46001372

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclopropanecarboxamide?
The IUPAC name of N-[(2S)-butan-2-yl]-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclopropanecarboxamide (CID 93158127) is N-[(2S)-butan-2-yl]-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclopropanecarboxamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclopropanecarboxamide is CC[C@H](C)N(CC(=O)N1CCCN(c2ccc(-c3ccc(F)cc3)nn2)CC1)C(=O)C1CC1.
What is the InChIKey of N-[(2S)-butan-2-yl]-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclopropanecarboxamide?
The InChIKey is JZASSQYZJRDLLY-SFHVURJKSA-N. The full InChI is InChI=1S/C25H32FN5O2/c1-3-18(2)31(25(33)20-5-6-20)17-24(32)30-14-4-13-29(15-16-30)23-12-11-22(27-28-23)19-7-9-21(26)10-8-19/h7-12,18,20H,3-6,13-17H2,1-2H3/t18-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclopropanecarboxamide?
N-[(2S)-butan-2-yl]-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclopropanecarboxamide has a molecular weight of 453.56 g/mol, XLogP of 3.36, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclopropanecarboxamide is sourced from PubChem (CID 93158127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).