6-methyl-4-oxo-1-propan-2-yl-N-(pyridazin-3-ylmethyl)-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide

C22H21F3N4O2 — CID 127053910

IUPAC6-methyl-4-oxo-1-propan-2-yl-N-(pyridazin-3-ylmethyl)-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCc1c(-c2cccc(C(F)(F)F)c2)c(=O)c(C(=O)NCc2cccnn2)cn1C(C)C
InChIInChI=1S/C22H21F3N4O2/c1-13(2)29-12-18(21(31)26-11-17-8-5-9-27-28-17)20(30)19(14(29)3)15-6-4-7-16(10-15)22(23,24)25/h4-10,12-13H,11H2,1-3H3,(H,26,31)
InChIKeyKZLGINUYAPDUEU-UHFFFAOYSA-N
MW430.43 g/mol
LogP4.14
Rot. Bonds5

About 6-methyl-4-oxo-1-propan-2-yl-N-(pyridazin-3-ylmethyl)-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide

6-methyl-4-oxo-1-propan-2-yl-N-(pyridazin-3-ylmethyl)-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (PubChem CID 127053910) has the molecular formula C22H21F3N4O2 and a molecular weight of 430.43 g/mol. Its IUPAC name is 6-methyl-4-oxo-1-propan-2-yl-N-(pyridazin-3-ylmethyl)-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-methyl-4-oxo-1-propan-2-yl-N-(pyridazin-3-ylmethyl)-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
PubChem CID127053910
Molecular FormulaC22H21F3N4O2
Molecular Weight430.43 g/mol
Exact Mass430.16
IUPAC Name6-methyl-4-oxo-1-propan-2-yl-N-(pyridazin-3-ylmethyl)-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCc1c(-c2cccc(C(F)(F)F)c2)c(=O)c(C(=O)NCc2cccnn2)cn1C(C)C
InChIInChI=1S/C22H21F3N4O2/c1-13(2)29-12-18(21(31)26-11-17-8-5-9-27-28-17)20(30)19(14(29)3)15-6-4-7-16(10-15)22(23,24)25/h4-10,12-13H,11H2,1-3H3,(H,26,31)
InChIKeyKZLGINUYAPDUEU-UHFFFAOYSA-N
XLogP4.14
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-1-(cyanomethylamino)-1-oxo-3-(3-pyridazin-4-ylphenyl)propan-2-yl]benzamide
CID 45268510
N-[(2S)-1-(cyanomethylamino)-1-oxo-3-(3-pyridazin-3-ylphenyl)propan-2-yl]benzamide
CID 45272752
4-fluoro-N-(2-oxo-2-(phenyl(pyridazin-3-yl)methylamino)ethyl)benzamide
CID 44578960
5-[3-(difluoromethyl)phenyl]-6-methyl-4-oxo-1-propan-2-yl-N-(pyridazin-3-ylmethyl)pyridine-3-carboxamide
CID 127053917
N-[(2S)-1-[(3-fluoro-2-oxopropyl)amino]-1-oxo-3-phenylpropan-2-yl]pyridazine-3-carboxamide
CID 155555793
N-[(1S)-2-(dimethylamino)-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl]-4-[4-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 172465868
6-phenyl-N-[[(2R)-1,3,3-trimethylpiperidin-2-yl]methyl]pyridazine-4-carboxamide
CID 164640331
(3R)-3-amino-1-(8-methyl-6,8-dihydro-5H-pyrido[3,4-c]pyridazin-7-yl)-4-(2,4,5-trifluorophenyl)butan-1-one
CID 10451397
2,3,6-Trifluoro-N-(3-pyridazinylmethyl)benzeneacetamide
CID 58425671
2,5-difluoro-N-[6-(1-formylamino-ethyl)-4-propyl-pyridazin-3-ylmethyl]-N-isobutyl-benzamide
CID 58661549
4-[5-[(4,5-Dimethylpyridazin-3-yl)methyl]-2-fluorobenzoyl]-1-propan-2-ylpiperazin-2-one
CID 68735669
4-[5-[(4,5-Dimethylpyridazin-3-yl)methyl]-2-fluorobenzoyl]-1-pentan-3-ylpiperazin-2-one
CID 68762227

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-oxo-1-propan-2-yl-N-(pyridazin-3-ylmethyl)-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The IUPAC name of 6-methyl-4-oxo-1-propan-2-yl-N-(pyridazin-3-ylmethyl)-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (CID 127053910) is 6-methyl-4-oxo-1-propan-2-yl-N-(pyridazin-3-ylmethyl)-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-methyl-4-oxo-1-propan-2-yl-N-(pyridazin-3-ylmethyl)-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 6-methyl-4-oxo-1-propan-2-yl-N-(pyridazin-3-ylmethyl)-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is Cc1c(-c2cccc(C(F)(F)F)c2)c(=O)c(C(=O)NCc2cccnn2)cn1C(C)C.
What is the InChIKey of 6-methyl-4-oxo-1-propan-2-yl-N-(pyridazin-3-ylmethyl)-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The InChIKey is KZLGINUYAPDUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O2/c1-13(2)29-12-18(21(31)26-11-17-8-5-9-27-28-17)20(30)19(14(29)3)15-6-4-7-16(10-15)22(23,24)25/h4-10,12-13H,11H2,1-3H3,(H,26,31).
What are the key properties of 6-methyl-4-oxo-1-propan-2-yl-N-(pyridazin-3-ylmethyl)-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
6-methyl-4-oxo-1-propan-2-yl-N-(pyridazin-3-ylmethyl)-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide has a molecular weight of 430.43 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-oxo-1-propan-2-yl-N-(pyridazin-3-ylmethyl)-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 127053910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).