N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide

C22H31FN4O3 — CID 42511573

IUPACN-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
SMILESCOCCN(CC1CCN(Cc2ccccc2F)CC1)C(=O)C1=NN(C)C(=O)CC1
InChIInChI=1S/C22H31FN4O3/c1-25-21(28)8-7-20(24-25)22(29)27(13-14-30-2)15-17-9-11-26(12-10-17)16-18-5-3-4-6-19(18)23/h3-6,17H,7-16H2,1-2H3
InChIKeyWSFDREIIIJQZTO-UHFFFAOYSA-N
MW418.51 g/mol
LogP2.12
Rot. Bonds8

About N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide

N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide (PubChem CID 42511573) has the molecular formula C22H31FN4O3 and a molecular weight of 418.51 g/mol. Its IUPAC name is N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
PubChem CID42511573
Molecular FormulaC22H31FN4O3
Molecular Weight418.51 g/mol
Exact Mass418.24
IUPAC NameN-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
SMILESCOCCN(CC1CCN(Cc2ccccc2F)CC1)C(=O)C1=NN(C)C(=O)CC1
InChIInChI=1S/C22H31FN4O3/c1-25-21(28)8-7-20(24-25)22(29)27(13-14-30-2)15-17-9-11-26(12-10-17)16-18-5-3-4-6-19(18)23/h3-6,17H,7-16H2,1-2H3
InChIKeyWSFDREIIIJQZTO-UHFFFAOYSA-N
XLogP2.12
TPSA65.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.51
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The IUPAC name of N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide (CID 42511573) is N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide.
What is the SMILES notation for N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The canonical SMILES for N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide is COCCN(CC1CCN(Cc2ccccc2F)CC1)C(=O)C1=NN(C)C(=O)CC1.
What is the InChIKey of N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The InChIKey is WSFDREIIIJQZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN4O3/c1-25-21(28)8-7-20(24-25)22(29)27(13-14-30-2)15-17-9-11-26(12-10-17)16-18-5-3-4-6-19(18)23/h3-6,17H,7-16H2,1-2H3.
What are the key properties of N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide?
N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide has a molecular weight of 418.51 g/mol, XLogP of 2.12, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide is sourced from PubChem (CID 42511573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).