1-(2,5-difluorophenyl)-3-[3-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]urea

C21H19F2N5O — CID 43991730

IUPAC1-(2,5-difluorophenyl)-3-[3-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]urea
SMILESO=C(Nc1cccc(-c2ccc(N3CCCC3)nn2)c1)Nc1cc(F)ccc1F
InChIInChI=1S/C21H19F2N5O/c22-15-6-7-17(23)19(13-15)25-21(29)24-16-5-3-4-14(12-16)18-8-9-20(27-26-18)28-10-1-2-11-28/h3-9,12-13H,1-2,10-11H2,(H2,24,25,29)
InChIKeyNXCJOUQOMPUISU-UHFFFAOYSA-N
MW395.41 g/mol
LogP4.67
Rot. Bonds4

About 1-(2,5-difluorophenyl)-3-[3-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]urea

1-(2,5-difluorophenyl)-3-[3-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]urea (PubChem CID 43991730) has the molecular formula C21H19F2N5O and a molecular weight of 395.41 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)-3-[3-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]urea.

Molecular Properties

Compound Name1-(2,5-difluorophenyl)-3-[3-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]urea
PubChem CID43991730
Molecular FormulaC21H19F2N5O
Molecular Weight395.41 g/mol
Exact Mass395.16
IUPAC Name1-(2,5-difluorophenyl)-3-[3-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]urea
SMILESO=C(Nc1cccc(-c2ccc(N3CCCC3)nn2)c1)Nc1cc(F)ccc1F
InChIInChI=1S/C21H19F2N5O/c22-15-6-7-17(23)19(13-15)25-21(29)24-16-5-3-4-14(12-16)18-8-9-20(27-26-18)28-10-1-2-11-28/h3-9,12-13H,1-2,10-11H2,(H2,24,25,29)
InChIKeyNXCJOUQOMPUISU-UHFFFAOYSA-N
XLogP4.67
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 54.67
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-(3,4-difluorophenyl)urea
CID 43991412
1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(2,5-dichlorophenyl)urea
CID 43991454
1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-phenylurea
CID 43991408
1-(5-chloro-2-methylphenyl)-3-[3-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]urea
CID 43991715
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-(5-chloro-2-methylphenyl)urea
CID 43991445
4-fluoro-N-[3-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]benzamide
CID 7593222
1-(2-methoxyphenyl)-3-[3-(6-piperidin-1-ylpyridazin-3-yl)phenyl]urea
CID 43991819
1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(3-methoxyphenyl)urea
CID 43991414
1-(3-chloro-2-methylphenyl)-3-[3-(6-piperidin-1-ylpyridazin-3-yl)phenyl]urea
CID 43991842
1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(3-chloro-2-methylphenyl)urea
CID 43991436
1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(2,5-dimethylphenyl)urea
CID 43991451

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)-3-[3-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]urea?
The IUPAC name of 1-(2,5-difluorophenyl)-3-[3-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]urea (CID 43991730) is 1-(2,5-difluorophenyl)-3-[3-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]urea.
What is the SMILES notation for 1-(2,5-difluorophenyl)-3-[3-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]urea?
The canonical SMILES for 1-(2,5-difluorophenyl)-3-[3-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]urea is O=C(Nc1cccc(-c2ccc(N3CCCC3)nn2)c1)Nc1cc(F)ccc1F.
What is the InChIKey of 1-(2,5-difluorophenyl)-3-[3-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]urea?
The InChIKey is NXCJOUQOMPUISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N5O/c22-15-6-7-17(23)19(13-15)25-21(29)24-16-5-3-4-14(12-16)18-8-9-20(27-26-18)28-10-1-2-11-28/h3-9,12-13H,1-2,10-11H2,(H2,24,25,29).
What are the key properties of 1-(2,5-difluorophenyl)-3-[3-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]urea?
1-(2,5-difluorophenyl)-3-[3-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]urea has a molecular weight of 395.41 g/mol, XLogP of 4.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluorophenyl)-3-[3-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]urea is sourced from PubChem (CID 43991730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).