N-[(4-fluorophenyl)methyl]-1-(6-pyrrolidin-1-ylpyridazin-3-yl)piperidine-4-carboxamide

C21H26FN5O — CID 50772054

IUPACN-[(4-fluorophenyl)methyl]-1-(6-pyrrolidin-1-ylpyridazin-3-yl)piperidine-4-carboxamide
SMILESO=C(NCc1ccc(F)cc1)C1CCN(c2ccc(N3CCCC3)nn2)CC1
InChIInChI=1S/C21H26FN5O/c22-18-5-3-16(4-6-18)15-23-21(28)17-9-13-27(14-10-17)20-8-7-19(24-25-20)26-11-1-2-12-26/h3-8,17H,1-2,9-15H2,(H,23,28)
InChIKeyIMRNMCLIFOFIGP-UHFFFAOYSA-N
MW383.47 g/mol
LogP2.75
Rot. Bonds5

About N-[(4-fluorophenyl)methyl]-1-(6-pyrrolidin-1-ylpyridazin-3-yl)piperidine-4-carboxamide

N-[(4-fluorophenyl)methyl]-1-(6-pyrrolidin-1-ylpyridazin-3-yl)piperidine-4-carboxamide (PubChem CID 50772054) has the molecular formula C21H26FN5O and a molecular weight of 383.47 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-1-(6-pyrrolidin-1-ylpyridazin-3-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-1-(6-pyrrolidin-1-ylpyridazin-3-yl)piperidine-4-carboxamide
PubChem CID50772054
Molecular FormulaC21H26FN5O
Molecular Weight383.47 g/mol
Exact Mass383.21
IUPAC NameN-[(4-fluorophenyl)methyl]-1-(6-pyrrolidin-1-ylpyridazin-3-yl)piperidine-4-carboxamide
SMILESO=C(NCc1ccc(F)cc1)C1CCN(c2ccc(N3CCCC3)nn2)CC1
InChIInChI=1S/C21H26FN5O/c22-18-5-3-16(4-6-18)15-23-21(28)17-9-13-27(14-10-17)20-8-7-19(24-25-20)26-11-1-2-12-26/h3-8,17H,1-2,9-15H2,(H,23,28)
InChIKeyIMRNMCLIFOFIGP-UHFFFAOYSA-N
XLogP2.75
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-1-(6-pyrrolidin-1-ylpyridazin-3-yl)piperidine-4-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-1-(6-pyrrolidin-1-ylpyridazin-3-yl)piperidine-4-carboxamide (CID 50772054) is N-[(4-fluorophenyl)methyl]-1-(6-pyrrolidin-1-ylpyridazin-3-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-1-(6-pyrrolidin-1-ylpyridazin-3-yl)piperidine-4-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-1-(6-pyrrolidin-1-ylpyridazin-3-yl)piperidine-4-carboxamide is O=C(NCc1ccc(F)cc1)C1CCN(c2ccc(N3CCCC3)nn2)CC1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-1-(6-pyrrolidin-1-ylpyridazin-3-yl)piperidine-4-carboxamide?
The InChIKey is IMRNMCLIFOFIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN5O/c22-18-5-3-16(4-6-18)15-23-21(28)17-9-13-27(14-10-17)20-8-7-19(24-25-20)26-11-1-2-12-26/h3-8,17H,1-2,9-15H2,(H,23,28).
What are the key properties of N-[(4-fluorophenyl)methyl]-1-(6-pyrrolidin-1-ylpyridazin-3-yl)piperidine-4-carboxamide?
N-[(4-fluorophenyl)methyl]-1-(6-pyrrolidin-1-ylpyridazin-3-yl)piperidine-4-carboxamide has a molecular weight of 383.47 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-1-(6-pyrrolidin-1-ylpyridazin-3-yl)piperidine-4-carboxamide is sourced from PubChem (CID 50772054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).