1-[(1R)-1-(4-fluorophenyl)ethyl]-3-[[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl]urea

C20H26FN5O2 — CID 31161772

IUPAC1-[(1R)-1-(4-fluorophenyl)ethyl]-3-[[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl]urea
SMILESC[C@@H](NC(=O)NCC1CCN(c2cnn(C)c(=O)c2)CC1)c1ccc(F)cc1
InChIInChI=1S/C20H26FN5O2/c1-14(16-3-5-17(21)6-4-16)24-20(28)22-12-15-7-9-26(10-8-15)18-11-19(27)25(2)23-13-18/h3-6,11,13-15H,7-10,12H2,1-2H3,(H2,22,24,28)/t14-/m1/s1
InChIKeyLNJYQXKWOLNNCP-CQSZACIVSA-N
MW387.46 g/mol
LogP2.20
Rot. Bonds5

About 1-[(1R)-1-(4-fluorophenyl)ethyl]-3-[[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl]urea

1-[(1R)-1-(4-fluorophenyl)ethyl]-3-[[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl]urea (PubChem CID 31161772) has the molecular formula C20H26FN5O2 and a molecular weight of 387.46 g/mol. Its IUPAC name is 1-[(1R)-1-(4-fluorophenyl)ethyl]-3-[[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl]urea.

Molecular Properties

Compound Name1-[(1R)-1-(4-fluorophenyl)ethyl]-3-[[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl]urea
PubChem CID31161772
Molecular FormulaC20H26FN5O2
Molecular Weight387.46 g/mol
Exact Mass387.21
IUPAC Name1-[(1R)-1-(4-fluorophenyl)ethyl]-3-[[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl]urea
SMILESC[C@@H](NC(=O)NCC1CCN(c2cnn(C)c(=O)c2)CC1)c1ccc(F)cc1
InChIInChI=1S/C20H26FN5O2/c1-14(16-3-5-17(21)6-4-16)24-20(28)22-12-15-7-9-26(10-8-15)18-11-19(27)25(2)23-13-18/h3-6,11,13-15H,7-10,12H2,1-2H3,(H2,22,24,28)/t14-/m1/s1
InChIKeyLNJYQXKWOLNNCP-CQSZACIVSA-N
XLogP2.20
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(4-fluorophenyl)ethyl]-3-[[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl]urea?
The IUPAC name of 1-[(1R)-1-(4-fluorophenyl)ethyl]-3-[[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl]urea (CID 31161772) is 1-[(1R)-1-(4-fluorophenyl)ethyl]-3-[[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl]urea.
What is the SMILES notation for 1-[(1R)-1-(4-fluorophenyl)ethyl]-3-[[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl]urea?
The canonical SMILES for 1-[(1R)-1-(4-fluorophenyl)ethyl]-3-[[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl]urea is C[C@@H](NC(=O)NCC1CCN(c2cnn(C)c(=O)c2)CC1)c1ccc(F)cc1.
What is the InChIKey of 1-[(1R)-1-(4-fluorophenyl)ethyl]-3-[[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl]urea?
The InChIKey is LNJYQXKWOLNNCP-CQSZACIVSA-N. The full InChI is InChI=1S/C20H26FN5O2/c1-14(16-3-5-17(21)6-4-16)24-20(28)22-12-15-7-9-26(10-8-15)18-11-19(27)25(2)23-13-18/h3-6,11,13-15H,7-10,12H2,1-2H3,(H2,22,24,28)/t14-/m1/s1.
What are the key properties of 1-[(1R)-1-(4-fluorophenyl)ethyl]-3-[[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl]urea?
1-[(1R)-1-(4-fluorophenyl)ethyl]-3-[[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl]urea has a molecular weight of 387.46 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(4-fluorophenyl)ethyl]-3-[[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl]urea is sourced from PubChem (CID 31161772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).