3-[(1S,2R)-2-(4-chloro-2-fluoro-5-methylphenyl)cyclopropyl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea

C21H25ClFN5O — CID 165119891

IUPAC3-[(1S,2R)-2-(4-chloro-2-fluoro-5-methylphenyl)cyclopropyl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea
SMILESCc1cc([C@H]2C[C@@H]2NC(=O)N(C)[C@@H]2CCCN(c3cccnn3)C2)c(F)cc1Cl
InChIInChI=1S/C21H25ClFN5O/c1-13-9-15(18(23)11-17(13)22)16-10-19(16)25-21(29)27(2)14-5-4-8-28(12-14)20-6-3-7-24-26-20/h3,6-7,9,11,14,16,19H,4-5,8,10,12H2,1-2H3,(H,25,29)/t14-,16-,19+/m1/s1
InChIKeyOEHVWFONCJNXDB-OGWOLHLISA-N
MW417.92 g/mol
LogP3.74
Rot. Bonds4

About 3-[(1S,2R)-2-(4-chloro-2-fluoro-5-methylphenyl)cyclopropyl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea

3-[(1S,2R)-2-(4-chloro-2-fluoro-5-methylphenyl)cyclopropyl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea (PubChem CID 165119891) has the molecular formula C21H25ClFN5O and a molecular weight of 417.92 g/mol. Its IUPAC name is 3-[(1S,2R)-2-(4-chloro-2-fluoro-5-methylphenyl)cyclopropyl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea.

Molecular Properties

Compound Name3-[(1S,2R)-2-(4-chloro-2-fluoro-5-methylphenyl)cyclopropyl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea
PubChem CID165119891
Molecular FormulaC21H25ClFN5O
Molecular Weight417.92 g/mol
Exact Mass417.17
IUPAC Name3-[(1S,2R)-2-(4-chloro-2-fluoro-5-methylphenyl)cyclopropyl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea
SMILESCc1cc([C@H]2C[C@@H]2NC(=O)N(C)[C@@H]2CCCN(c3cccnn3)C2)c(F)cc1Cl
InChIInChI=1S/C21H25ClFN5O/c1-13-9-15(18(23)11-17(13)22)16-10-19(16)25-21(29)27(2)14-5-4-8-28(12-14)20-6-3-7-24-26-20/h3,6-7,9,11,14,16,19H,4-5,8,10,12H2,1-2H3,(H,25,29)/t14-,16-,19+/m1/s1
InChIKeyOEHVWFONCJNXDB-OGWOLHLISA-N
XLogP3.74
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.92
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2S)-2-(4-chloro-2-fluoro-5-methylphenyl)cyclopropyl]-1-cyclopropyl-1-[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]urea
CID 165120101
3-[2-(4-chloro-3-fluorophenyl)cyclopropyl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea
CID 165119629
3-[(1S,2R)-2-(3,4-difluorophenyl)cyclopropyl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea
CID 165119594
3-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-1-methyl-1-(1-pyridazin-3-ylpiperidin-3-yl)urea
CID 136581356
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-[(4-chloro-2-fluoro-5-methylphenyl)methyl]-1-ethyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea
CID 165119500
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-difluorophenyl)methyl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea
CID 165119679
3-[2-(4-chloro-3-methylphenyl)cyclopropyl]-1-cyclopropyl-1-[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]urea
CID 165120025
3-[(2-fluoro-5-methylphenyl)methyl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea
CID 174344336
1-cyclopropyl-3-[(1R,2S)-2-(4-fluoro-3-methylphenyl)cyclopropyl]-1-[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]urea
CID 165119743

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2R)-2-(4-chloro-2-fluoro-5-methylphenyl)cyclopropyl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea?
The IUPAC name of 3-[(1S,2R)-2-(4-chloro-2-fluoro-5-methylphenyl)cyclopropyl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea (CID 165119891) is 3-[(1S,2R)-2-(4-chloro-2-fluoro-5-methylphenyl)cyclopropyl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea.
What is the SMILES notation for 3-[(1S,2R)-2-(4-chloro-2-fluoro-5-methylphenyl)cyclopropyl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea?
The canonical SMILES for 3-[(1S,2R)-2-(4-chloro-2-fluoro-5-methylphenyl)cyclopropyl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea is Cc1cc([C@H]2C[C@@H]2NC(=O)N(C)[C@@H]2CCCN(c3cccnn3)C2)c(F)cc1Cl.
What is the InChIKey of 3-[(1S,2R)-2-(4-chloro-2-fluoro-5-methylphenyl)cyclopropyl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea?
The InChIKey is OEHVWFONCJNXDB-OGWOLHLISA-N. The full InChI is InChI=1S/C21H25ClFN5O/c1-13-9-15(18(23)11-17(13)22)16-10-19(16)25-21(29)27(2)14-5-4-8-28(12-14)20-6-3-7-24-26-20/h3,6-7,9,11,14,16,19H,4-5,8,10,12H2,1-2H3,(H,25,29)/t14-,16-,19+/m1/s1.
What are the key properties of 3-[(1S,2R)-2-(4-chloro-2-fluoro-5-methylphenyl)cyclopropyl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea?
3-[(1S,2R)-2-(4-chloro-2-fluoro-5-methylphenyl)cyclopropyl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea has a molecular weight of 417.92 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2R)-2-(4-chloro-2-fluoro-5-methylphenyl)cyclopropyl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea is sourced from PubChem (CID 165119891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).