N-[(1S)-1-cyclopropyl-2-hydroxyethyl]-3-oxo-2-(1,2-thiazol-4-yl)-6-[4-(2,2,2-trifluoroethyl)phenyl]pyridazine-4-carboxamide

C21H19F3N4O3S — CID 175807412

IUPACN-[(1S)-1-cyclopropyl-2-hydroxyethyl]-3-oxo-2-(1,2-thiazol-4-yl)-6-[4-(2,2,2-trifluoroethyl)phenyl]pyridazine-4-carboxamide
SMILESO=C(N[C@H](CO)C1CC1)c1cc(-c2ccc(CC(F)(F)F)cc2)nn(-c2cnsc2)c1=O
InChIInChI=1S/C21H19F3N4O3S/c22-21(23,24)8-12-1-3-13(4-2-12)17-7-16(19(30)26-18(10-29)14-5-6-14)20(31)28(27-17)15-9-25-32-11-15/h1-4,7,9,11,14,18,29H,5-6,8,10H2,(H,26,30)/t18-/m1/s1
InChIKeyISVWUUWUPYEYAM-GOSISDBHSA-N
MW464.47 g/mol
LogP2.96
Rot. Bonds7

About N-[(1S)-1-cyclopropyl-2-hydroxyethyl]-3-oxo-2-(1,2-thiazol-4-yl)-6-[4-(2,2,2-trifluoroethyl)phenyl]pyridazine-4-carboxamide

N-[(1S)-1-cyclopropyl-2-hydroxyethyl]-3-oxo-2-(1,2-thiazol-4-yl)-6-[4-(2,2,2-trifluoroethyl)phenyl]pyridazine-4-carboxamide (PubChem CID 175807412) has the molecular formula C21H19F3N4O3S and a molecular weight of 464.47 g/mol. Its IUPAC name is N-[(1S)-1-cyclopropyl-2-hydroxyethyl]-3-oxo-2-(1,2-thiazol-4-yl)-6-[4-(2,2,2-trifluoroethyl)phenyl]pyridazine-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-cyclopropyl-2-hydroxyethyl]-3-oxo-2-(1,2-thiazol-4-yl)-6-[4-(2,2,2-trifluoroethyl)phenyl]pyridazine-4-carboxamide
PubChem CID175807412
Molecular FormulaC21H19F3N4O3S
Molecular Weight464.47 g/mol
Exact Mass464.11
IUPAC NameN-[(1S)-1-cyclopropyl-2-hydroxyethyl]-3-oxo-2-(1,2-thiazol-4-yl)-6-[4-(2,2,2-trifluoroethyl)phenyl]pyridazine-4-carboxamide
SMILESO=C(N[C@H](CO)C1CC1)c1cc(-c2ccc(CC(F)(F)F)cc2)nn(-c2cnsc2)c1=O
InChIInChI=1S/C21H19F3N4O3S/c22-21(23,24)8-12-1-3-13(4-2-12)17-7-16(19(30)26-18(10-29)14-5-6-14)20(31)28(27-17)15-9-25-32-11-15/h1-4,7,9,11,14,18,29H,5-6,8,10H2,(H,26,30)/t18-/m1/s1
InChIKeyISVWUUWUPYEYAM-GOSISDBHSA-N
XLogP2.96
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.47
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-(4-chlorophenyl)-N-[(1S)-1-cyclopropyl-2-hydroxyethyl]-3-oxo-2-pyridin-3-ylpyridazine-4-carboxamide
CID 135303776
N-(2-hydroxyethyl)-3-oxo-2-(1,2-thiazol-4-yl)-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide
CID 142411187
6-(4-chlorophenyl)-N-[(2S)-3-hydroxy-3-methylbutan-2-yl]-3-oxo-2-(1,2-thiazol-4-yl)pyridazine-4-carboxamide
CID 142411098
N-(3-hydroxy-3-methylbutan-2-yl)-3-oxo-2-(1,2-thiazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]pyridazine-4-carboxamide
CID 149032180
N-(2-hydroxy-2-methylpropyl)-3-oxo-2-(1,2-thiazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]pyridazine-4-carboxamide
CID 142410908
N-[(2R)-1-hydroxypropan-2-yl]-2-(1-methylpyrazol-4-yl)-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide
CID 135304788
2-(3-fluorophenyl)-N-[2-hydroxy-1-[(2R)-oxolan-2-yl]ethyl]-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide
CID 155012268
6-(4-chlorophenyl)-2-[1-(difluoromethyl)pyrazol-4-yl]-3-oxo-N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]pyridazine-4-carboxamide
CID 155351324
N-[(2R)-1-fluoro-3-hydroxypropan-2-yl]-2-(1-methylpyrazol-4-yl)-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide
CID 142410936
6-(4-chlorophenyl)-3-oxo-2-pyridazin-4-yl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyridazine-4-carboxamide
CID 155337566
6-[4-(fluoromethyl)phenyl]-N-[(2S)-3-hydroxy-3-methylbutan-2-yl]-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide
CID 135303744
6-[6-(4-fluorophenyl)-3-pyridinyl]-N-[(2S)-1-hydroxypropan-2-yl]-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide
CID 167518069

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyclopropyl-2-hydroxyethyl]-3-oxo-2-(1,2-thiazol-4-yl)-6-[4-(2,2,2-trifluoroethyl)phenyl]pyridazine-4-carboxamide?
The IUPAC name of N-[(1S)-1-cyclopropyl-2-hydroxyethyl]-3-oxo-2-(1,2-thiazol-4-yl)-6-[4-(2,2,2-trifluoroethyl)phenyl]pyridazine-4-carboxamide (CID 175807412) is N-[(1S)-1-cyclopropyl-2-hydroxyethyl]-3-oxo-2-(1,2-thiazol-4-yl)-6-[4-(2,2,2-trifluoroethyl)phenyl]pyridazine-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-cyclopropyl-2-hydroxyethyl]-3-oxo-2-(1,2-thiazol-4-yl)-6-[4-(2,2,2-trifluoroethyl)phenyl]pyridazine-4-carboxamide?
The canonical SMILES for N-[(1S)-1-cyclopropyl-2-hydroxyethyl]-3-oxo-2-(1,2-thiazol-4-yl)-6-[4-(2,2,2-trifluoroethyl)phenyl]pyridazine-4-carboxamide is O=C(N[C@H](CO)C1CC1)c1cc(-c2ccc(CC(F)(F)F)cc2)nn(-c2cnsc2)c1=O.
What is the InChIKey of N-[(1S)-1-cyclopropyl-2-hydroxyethyl]-3-oxo-2-(1,2-thiazol-4-yl)-6-[4-(2,2,2-trifluoroethyl)phenyl]pyridazine-4-carboxamide?
The InChIKey is ISVWUUWUPYEYAM-GOSISDBHSA-N. The full InChI is InChI=1S/C21H19F3N4O3S/c22-21(23,24)8-12-1-3-13(4-2-12)17-7-16(19(30)26-18(10-29)14-5-6-14)20(31)28(27-17)15-9-25-32-11-15/h1-4,7,9,11,14,18,29H,5-6,8,10H2,(H,26,30)/t18-/m1/s1.
What are the key properties of N-[(1S)-1-cyclopropyl-2-hydroxyethyl]-3-oxo-2-(1,2-thiazol-4-yl)-6-[4-(2,2,2-trifluoroethyl)phenyl]pyridazine-4-carboxamide?
N-[(1S)-1-cyclopropyl-2-hydroxyethyl]-3-oxo-2-(1,2-thiazol-4-yl)-6-[4-(2,2,2-trifluoroethyl)phenyl]pyridazine-4-carboxamide has a molecular weight of 464.47 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyclopropyl-2-hydroxyethyl]-3-oxo-2-(1,2-thiazol-4-yl)-6-[4-(2,2,2-trifluoroethyl)phenyl]pyridazine-4-carboxamide is sourced from PubChem (CID 175807412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).