N-[(2S)-1-(2-fluorophenoxy)propan-2-yl]-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide

C22H19F4N3O3 — CID 52740320

IUPACN-[(2S)-1-(2-fluorophenoxy)propan-2-yl]-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
SMILESCc1cc(=O)c(C(=O)N[C@@H](C)COc2ccccc2F)nn1-c1ccccc1C(F)(F)F
InChIInChI=1S/C22H19F4N3O3/c1-13(12-32-19-10-6-4-8-16(19)23)27-21(31)20-18(30)11-14(2)29(28-20)17-9-5-3-7-15(17)22(24,25)26/h3-11,13H,12H2,1-2H3,(H,27,31)/t13-/m0/s1
InChIKeyLNOXFTSJRQNNGV-ZDUSSCGKSA-N
MW449.40 g/mol
LogP3.90
Rot. Bonds6

About N-[(2S)-1-(2-fluorophenoxy)propan-2-yl]-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide

N-[(2S)-1-(2-fluorophenoxy)propan-2-yl]-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide (PubChem CID 52740320) has the molecular formula C22H19F4N3O3 and a molecular weight of 449.40 g/mol. Its IUPAC name is N-[(2S)-1-(2-fluorophenoxy)propan-2-yl]-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(2-fluorophenoxy)propan-2-yl]-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
PubChem CID52740320
Molecular FormulaC22H19F4N3O3
Molecular Weight449.40 g/mol
Exact Mass449.14
IUPAC NameN-[(2S)-1-(2-fluorophenoxy)propan-2-yl]-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
SMILESCc1cc(=O)c(C(=O)N[C@@H](C)COc2ccccc2F)nn1-c1ccccc1C(F)(F)F
InChIInChI=1S/C22H19F4N3O3/c1-13(12-32-19-10-6-4-8-16(19)23)27-21(31)20-18(30)11-14(2)29(28-20)17-9-5-3-7-15(17)22(24,25)26/h3-11,13H,12H2,1-2H3,(H,27,31)/t13-/m0/s1
InChIKeyLNOXFTSJRQNNGV-ZDUSSCGKSA-N
XLogP3.90
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.40
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[(2-fluorobenzoyl)amino]ethyl]-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 55974052
N-(2-hydroxypropyl)-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 78855377
N-(2-aminoethyl)-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide;hydrochloride
CID 119382037
N-[1-(4-ethoxyphenyl)ethyl]-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 55474534
N-(3-aminobutyl)-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide;hydrochloride
CID 119494839
6-methyl-4-oxo-N-(2-propan-2-yloxyphenyl)-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 38999285
N-(1-amino-4-methylpentan-2-yl)-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 119585463
6-methyl-N-[2-(methylamino)ethyl]-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 119499946
N-(1-amino-4-methylpentan-2-yl)-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide;hydrochloride
CID 119585462
1-[[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]-3-propan-2-ylthiourea
CID 24502778
6-methyl-4-oxo-N-(2-phenylsulfanylethyl)-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 18208505
2-methyl-2-[[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]butanoic acid
CID 119198986

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(2-fluorophenoxy)propan-2-yl]-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide?
The IUPAC name of N-[(2S)-1-(2-fluorophenoxy)propan-2-yl]-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide (CID 52740320) is N-[(2S)-1-(2-fluorophenoxy)propan-2-yl]-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-(2-fluorophenoxy)propan-2-yl]-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide?
The canonical SMILES for N-[(2S)-1-(2-fluorophenoxy)propan-2-yl]-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide is Cc1cc(=O)c(C(=O)N[C@@H](C)COc2ccccc2F)nn1-c1ccccc1C(F)(F)F.
What is the InChIKey of N-[(2S)-1-(2-fluorophenoxy)propan-2-yl]-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide?
The InChIKey is LNOXFTSJRQNNGV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H19F4N3O3/c1-13(12-32-19-10-6-4-8-16(19)23)27-21(31)20-18(30)11-14(2)29(28-20)17-9-5-3-7-15(17)22(24,25)26/h3-11,13H,12H2,1-2H3,(H,27,31)/t13-/m0/s1.
What are the key properties of N-[(2S)-1-(2-fluorophenoxy)propan-2-yl]-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide?
N-[(2S)-1-(2-fluorophenoxy)propan-2-yl]-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide has a molecular weight of 449.40 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(2-fluorophenoxy)propan-2-yl]-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide is sourced from PubChem (CID 52740320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).