3-[(2-fluoro-5-methylphenyl)methyl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea

C19H24FN5O — CID 174344336

IUPAC3-[(2-fluoro-5-methylphenyl)methyl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea
SMILESCc1ccc(F)c(CNC(=O)N(C)[C@@H]2CCCN(c3cccnn3)C2)c1
InChIInChI=1S/C19H24FN5O/c1-14-7-8-17(20)15(11-14)12-21-19(26)24(2)16-5-4-10-25(13-16)18-6-3-9-22-23-18/h3,6-9,11,16H,4-5,10,12-13H2,1-2H3,(H,21,26)/t16-/m1/s1
InChIKeyLFCPGAQYURMULJ-MRXNPFEDSA-N
MW357.43 g/mol
LogP2.73
Rot. Bonds4

About 3-[(2-fluoro-5-methylphenyl)methyl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea

3-[(2-fluoro-5-methylphenyl)methyl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea (PubChem CID 174344336) has the molecular formula C19H24FN5O and a molecular weight of 357.43 g/mol. Its IUPAC name is 3-[(2-fluoro-5-methylphenyl)methyl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea.

Molecular Properties

Compound Name3-[(2-fluoro-5-methylphenyl)methyl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea
PubChem CID174344336
Molecular FormulaC19H24FN5O
Molecular Weight357.43 g/mol
Exact Mass357.20
IUPAC Name3-[(2-fluoro-5-methylphenyl)methyl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea
SMILESCc1ccc(F)c(CNC(=O)N(C)[C@@H]2CCCN(c3cccnn3)C2)c1
InChIInChI=1S/C19H24FN5O/c1-14-7-8-17(20)15(11-14)12-21-19(26)24(2)16-5-4-10-25(13-16)18-6-3-9-22-23-18/h3,6-9,11,16H,4-5,10,12-13H2,1-2H3,(H,21,26)/t16-/m1/s1
InChIKeyLFCPGAQYURMULJ-MRXNPFEDSA-N
XLogP2.73
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluoro-5-methylphenyl)methyl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea?
The IUPAC name of 3-[(2-fluoro-5-methylphenyl)methyl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea (CID 174344336) is 3-[(2-fluoro-5-methylphenyl)methyl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea.
What is the SMILES notation for 3-[(2-fluoro-5-methylphenyl)methyl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea?
The canonical SMILES for 3-[(2-fluoro-5-methylphenyl)methyl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea is Cc1ccc(F)c(CNC(=O)N(C)[C@@H]2CCCN(c3cccnn3)C2)c1.
What is the InChIKey of 3-[(2-fluoro-5-methylphenyl)methyl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea?
The InChIKey is LFCPGAQYURMULJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H24FN5O/c1-14-7-8-17(20)15(11-14)12-21-19(26)24(2)16-5-4-10-25(13-16)18-6-3-9-22-23-18/h3,6-9,11,16H,4-5,10,12-13H2,1-2H3,(H,21,26)/t16-/m1/s1.
What are the key properties of 3-[(2-fluoro-5-methylphenyl)methyl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea?
3-[(2-fluoro-5-methylphenyl)methyl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea has a molecular weight of 357.43 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluoro-5-methylphenyl)methyl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea is sourced from PubChem (CID 174344336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).