3-[(3,4-difluorophenyl)methyl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea

C18H21F2N5O — CID 165119679

IUPAC3-[(3,4-difluorophenyl)methyl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea
SMILESCN(C(=O)NCc1ccc(F)c(F)c1)[C@@H]1CCCN(c2cccnn2)C1
InChIInChI=1S/C18H21F2N5O/c1-24(18(26)21-11-13-6-7-15(19)16(20)10-13)14-4-3-9-25(12-14)17-5-2-8-22-23-17/h2,5-8,10,14H,3-4,9,11-12H2,1H3,(H,21,26)/t14-/m1/s1
InChIKeyVONTUECHOIODIS-CQSZACIVSA-N
MW361.40 g/mol
LogP2.57
Rot. Bonds4

About 3-[(3,4-difluorophenyl)methyl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea

3-[(3,4-difluorophenyl)methyl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea (PubChem CID 165119679) has the molecular formula C18H21F2N5O and a molecular weight of 361.40 g/mol. Its IUPAC name is 3-[(3,4-difluorophenyl)methyl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea.

Molecular Properties

Compound Name3-[(3,4-difluorophenyl)methyl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea
PubChem CID165119679
Molecular FormulaC18H21F2N5O
Molecular Weight361.40 g/mol
Exact Mass361.17
IUPAC Name3-[(3,4-difluorophenyl)methyl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea
SMILESCN(C(=O)NCc1ccc(F)c(F)c1)[C@@H]1CCCN(c2cccnn2)C1
InChIInChI=1S/C18H21F2N5O/c1-24(18(26)21-11-13-6-7-15(19)16(20)10-13)14-4-3-9-25(12-14)17-5-2-8-22-23-17/h2,5-8,10,14H,3-4,9,11-12H2,1H3,(H,21,26)/t14-/m1/s1
InChIKeyVONTUECHOIODIS-CQSZACIVSA-N
XLogP2.57
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-difluorophenyl)methyl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea?
The IUPAC name of 3-[(3,4-difluorophenyl)methyl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea (CID 165119679) is 3-[(3,4-difluorophenyl)methyl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea.
What is the SMILES notation for 3-[(3,4-difluorophenyl)methyl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea?
The canonical SMILES for 3-[(3,4-difluorophenyl)methyl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea is CN(C(=O)NCc1ccc(F)c(F)c1)[C@@H]1CCCN(c2cccnn2)C1.
What is the InChIKey of 3-[(3,4-difluorophenyl)methyl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea?
The InChIKey is VONTUECHOIODIS-CQSZACIVSA-N. The full InChI is InChI=1S/C18H21F2N5O/c1-24(18(26)21-11-13-6-7-15(19)16(20)10-13)14-4-3-9-25(12-14)17-5-2-8-22-23-17/h2,5-8,10,14H,3-4,9,11-12H2,1H3,(H,21,26)/t14-/m1/s1.
What are the key properties of 3-[(3,4-difluorophenyl)methyl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea?
3-[(3,4-difluorophenyl)methyl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea has a molecular weight of 361.40 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-difluorophenyl)methyl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea is sourced from PubChem (CID 165119679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).