1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(3,4-difluorophenyl)urea

C23H23F2N5O — CID 43991412

IUPAC1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(3,4-difluorophenyl)urea
SMILESO=C(Nc1cccc(-c2ccc(N3CCCCCC3)nn2)c1)Nc1ccc(F)c(F)c1
InChIInChI=1S/C23H23F2N5O/c24-19-9-8-18(15-20(19)25)27-23(31)26-17-7-5-6-16(14-17)21-10-11-22(29-28-21)30-12-3-1-2-4-13-30/h5-11,14-15H,1-4,12-13H2,(H2,26,27,31)
InChIKeyKLMAJAQEKXECAG-UHFFFAOYSA-N
MW423.47 g/mol
LogP5.45
Rot. Bonds4

About 1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(3,4-difluorophenyl)urea

1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(3,4-difluorophenyl)urea (PubChem CID 43991412) has the molecular formula C23H23F2N5O and a molecular weight of 423.47 g/mol. Its IUPAC name is 1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(3,4-difluorophenyl)urea.

Molecular Properties

Compound Name1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(3,4-difluorophenyl)urea
PubChem CID43991412
Molecular FormulaC23H23F2N5O
Molecular Weight423.47 g/mol
Exact Mass423.19
IUPAC Name1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(3,4-difluorophenyl)urea
SMILESO=C(Nc1cccc(-c2ccc(N3CCCCCC3)nn2)c1)Nc1ccc(F)c(F)c1
InChIInChI=1S/C23H23F2N5O/c24-19-9-8-18(15-20(19)25)27-23(31)26-17-7-5-6-16(14-17)21-10-11-22(29-28-21)30-12-3-1-2-4-13-30/h5-11,14-15H,1-4,12-13H2,(H2,26,27,31)
InChIKeyKLMAJAQEKXECAG-UHFFFAOYSA-N
XLogP5.45
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.47
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-phenylurea
CID 43991408
1-(2,5-difluorophenyl)-3-[3-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]urea
CID 43991730
1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(4-propan-2-ylphenyl)urea
CID 43991446
1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(2,5-dichlorophenyl)urea
CID 43991454
1-(1,3-benzodioxol-5-yl)-3-[3-(6-piperidin-1-ylpyridazin-3-yl)phenyl]urea
CID 43991826
1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(5-chloro-2-methylphenyl)urea
CID 43991445
1-(5-chloro-2-methylphenyl)-3-[3-(6-piperidin-1-ylpyridazin-3-yl)phenyl]urea
CID 43991851
1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(3-methoxyphenyl)urea
CID 43991414
1-(furan-2-yl)-3-[3-(6-piperidin-1-ylpyridazin-3-yl)phenyl]urea
CID 43991870
1-[3-(6-piperidin-1-ylpyridazin-3-yl)phenyl]-3-thiophen-2-ylurea
CID 43991871
1-(5-chloro-2-methylphenyl)-3-[3-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]urea
CID 43991715
2,2,2-trifluoro-N-[3-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]acetamide
CID 7422488

Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(3,4-difluorophenyl)urea?
The IUPAC name of 1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(3,4-difluorophenyl)urea (CID 43991412) is 1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(3,4-difluorophenyl)urea.
What is the SMILES notation for 1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(3,4-difluorophenyl)urea?
The canonical SMILES for 1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(3,4-difluorophenyl)urea is O=C(Nc1cccc(-c2ccc(N3CCCCCC3)nn2)c1)Nc1ccc(F)c(F)c1.
What is the InChIKey of 1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(3,4-difluorophenyl)urea?
The InChIKey is KLMAJAQEKXECAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N5O/c24-19-9-8-18(15-20(19)25)27-23(31)26-17-7-5-6-16(14-17)21-10-11-22(29-28-21)30-12-3-1-2-4-13-30/h5-11,14-15H,1-4,12-13H2,(H2,26,27,31).
What are the key properties of 1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(3,4-difluorophenyl)urea?
1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(3,4-difluorophenyl)urea has a molecular weight of 423.47 g/mol, XLogP of 5.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(3,4-difluorophenyl)urea is sourced from PubChem (CID 43991412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).