3-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-1-methyl-1-(1-pyridazin-3-ylpiperidin-3-yl)urea

C20H24FN5O — CID 136581356

IUPAC3-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-1-methyl-1-(1-pyridazin-3-ylpiperidin-3-yl)urea
SMILESCN(C(=O)N[C@@H]1C[C@H]1c1ccc(F)cc1)C1CCCN(c2cccnn2)C1
InChIInChI=1S/C20H24FN5O/c1-25(16-4-3-11-26(13-16)19-5-2-10-22-24-19)20(27)23-18-12-17(18)14-6-8-15(21)9-7-14/h2,5-10,16-18H,3-4,11-13H2,1H3,(H,23,27)/t16?,17-,18+/m0/s1
InChIKeyCWFYKFOVLRXDDE-UQJFVLDMSA-N
MW369.44 g/mol
LogP2.78
Rot. Bonds4

About 3-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-1-methyl-1-(1-pyridazin-3-ylpiperidin-3-yl)urea

3-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-1-methyl-1-(1-pyridazin-3-ylpiperidin-3-yl)urea (PubChem CID 136581356) has the molecular formula C20H24FN5O and a molecular weight of 369.44 g/mol. Its IUPAC name is 3-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-1-methyl-1-(1-pyridazin-3-ylpiperidin-3-yl)urea.

Molecular Properties

Compound Name3-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-1-methyl-1-(1-pyridazin-3-ylpiperidin-3-yl)urea
PubChem CID136581356
Molecular FormulaC20H24FN5O
Molecular Weight369.44 g/mol
Exact Mass369.20
IUPAC Name3-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-1-methyl-1-(1-pyridazin-3-ylpiperidin-3-yl)urea
SMILESCN(C(=O)N[C@@H]1C[C@H]1c1ccc(F)cc1)C1CCCN(c2cccnn2)C1
InChIInChI=1S/C20H24FN5O/c1-25(16-4-3-11-26(13-16)19-5-2-10-22-24-19)20(27)23-18-12-17(18)14-6-8-15(21)9-7-14/h2,5-10,16-18H,3-4,11-13H2,1H3,(H,23,27)/t16?,17-,18+/m0/s1
InChIKeyCWFYKFOVLRXDDE-UQJFVLDMSA-N
XLogP2.78
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(1S,2R)-2-(3,4-difluorophenyl)cyclopropyl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea
CID 165119594
3-[2-(4-chloro-3-fluorophenyl)cyclopropyl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea
CID 165119629
3-[(1S,2R)-2-(3-bromo-4-methylphenyl)cyclopropyl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea
CID 165119669
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea
CID 165119949
3-[(1S,2R)-2-(4-chloro-2-fluoro-5-methylphenyl)cyclopropyl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea
CID 165119891
3-[(3,4-difluorophenyl)methyl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea
CID 165119679
1-cyclopropyl-3-[(1R,2S)-2-(4-fluoro-3-methylphenyl)cyclopropyl]-1-[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]urea
CID 165119743
3-[(2-fluoro-5-methylphenyl)methyl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea
CID 174344336
6-[(3R)-3-[[(1S,2R)-2-(4-chloro-3-methylphenyl)cyclopropyl]carbamoyl-methylamino]piperidin-1-yl]pyridazine-4-carboxylic acid
CID 165119757
3-[(3,4-dimethylphenyl)methyl]-1-methyl-1-(1-pyridazin-3-ylpiperidin-3-yl)urea
CID 174344195
3-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea
CID 129425443
3-[2-(4-chloro-3-methylphenyl)cyclopropyl]-1-cyclopropyl-1-[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]urea
CID 165120025

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-1-methyl-1-(1-pyridazin-3-ylpiperidin-3-yl)urea?
The IUPAC name of 3-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-1-methyl-1-(1-pyridazin-3-ylpiperidin-3-yl)urea (CID 136581356) is 3-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-1-methyl-1-(1-pyridazin-3-ylpiperidin-3-yl)urea.
What is the SMILES notation for 3-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-1-methyl-1-(1-pyridazin-3-ylpiperidin-3-yl)urea?
The canonical SMILES for 3-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-1-methyl-1-(1-pyridazin-3-ylpiperidin-3-yl)urea is CN(C(=O)N[C@@H]1C[C@H]1c1ccc(F)cc1)C1CCCN(c2cccnn2)C1.
What is the InChIKey of 3-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-1-methyl-1-(1-pyridazin-3-ylpiperidin-3-yl)urea?
The InChIKey is CWFYKFOVLRXDDE-UQJFVLDMSA-N. The full InChI is InChI=1S/C20H24FN5O/c1-25(16-4-3-11-26(13-16)19-5-2-10-22-24-19)20(27)23-18-12-17(18)14-6-8-15(21)9-7-14/h2,5-10,16-18H,3-4,11-13H2,1H3,(H,23,27)/t16?,17-,18+/m0/s1.
What are the key properties of 3-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-1-methyl-1-(1-pyridazin-3-ylpiperidin-3-yl)urea?
3-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-1-methyl-1-(1-pyridazin-3-ylpiperidin-3-yl)urea has a molecular weight of 369.44 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-1-methyl-1-(1-pyridazin-3-ylpiperidin-3-yl)urea is sourced from PubChem (CID 136581356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).