4-amino-5-[(Z)-2-amino-2-(1,1-dioxothian-4-yl)ethenyl]-6-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]ethyl]amino]-2-methylpyridazin-3-one

C24H33F2N5O4S — CID 163257819

IUPAC4-amino-5-[(Z)-2-amino-2-(1,1-dioxothian-4-yl)ethenyl]-6-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]ethyl]amino]-2-methylpyridazin-3-one
SMILESC[C@@H](Nc1nn(C)c(=O)c(N)c1/C=C(\N)C1CCS(=O)(=O)CC1)c1cccc(C(F)(F)C(C)(C)O)c1
InChIInChI=1S/C24H33F2N5O4S/c1-14(16-6-5-7-17(12-16)24(25,26)23(2,3)33)29-21-18(20(28)22(32)31(4)30-21)13-19(27)15-8-10-36(34,35)11-9-15/h5-7,12-15,33H,8-11,27-28H2,1-4H3,(H,29,30)/b19-13-/t14-/m1/s1
InChIKeyUTIJTQSBPATJKJ-RMENWYJGSA-N
MW525.62 g/mol
LogP2.52
Rot. Bonds7

About 4-amino-5-[(Z)-2-amino-2-(1,1-dioxothian-4-yl)ethenyl]-6-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]ethyl]amino]-2-methylpyridazin-3-one

4-amino-5-[(Z)-2-amino-2-(1,1-dioxothian-4-yl)ethenyl]-6-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]ethyl]amino]-2-methylpyridazin-3-one (PubChem CID 163257819) has the molecular formula C24H33F2N5O4S and a molecular weight of 525.62 g/mol. Its IUPAC name is 4-amino-5-[(Z)-2-amino-2-(1,1-dioxothian-4-yl)ethenyl]-6-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]ethyl]amino]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name4-amino-5-[(Z)-2-amino-2-(1,1-dioxothian-4-yl)ethenyl]-6-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]ethyl]amino]-2-methylpyridazin-3-one
PubChem CID163257819
Molecular FormulaC24H33F2N5O4S
Molecular Weight525.62 g/mol
Exact Mass525.22
IUPAC Name4-amino-5-[(Z)-2-amino-2-(1,1-dioxothian-4-yl)ethenyl]-6-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]ethyl]amino]-2-methylpyridazin-3-one
SMILESC[C@@H](Nc1nn(C)c(=O)c(N)c1/C=C(\N)C1CCS(=O)(=O)CC1)c1cccc(C(F)(F)C(C)(C)O)c1
InChIInChI=1S/C24H33F2N5O4S/c1-14(16-6-5-7-17(12-16)24(25,26)23(2,3)33)29-21-18(20(28)22(32)31(4)30-21)13-19(27)15-8-10-36(34,35)11-9-15/h5-7,12-15,33H,8-11,27-28H2,1-4H3,(H,29,30)/b19-13-/t14-/m1/s1
InChIKeyUTIJTQSBPATJKJ-RMENWYJGSA-N
XLogP2.52
TPSA153.33 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.62
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 4-amino-5-[(Z)-2-amino-2-(1,1-dioxothian-4-yl)ethenyl]-6-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]ethyl]amino]-2-methylpyridazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[(Z)-2-amino-2-(1,1-dioxothian-4-yl)ethenyl]-6-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]ethyl]amino]-2-methylpyridazin-3-one?
The IUPAC name of 4-amino-5-[(Z)-2-amino-2-(1,1-dioxothian-4-yl)ethenyl]-6-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]ethyl]amino]-2-methylpyridazin-3-one (CID 163257819) is 4-amino-5-[(Z)-2-amino-2-(1,1-dioxothian-4-yl)ethenyl]-6-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]ethyl]amino]-2-methylpyridazin-3-one.
What is the SMILES notation for 4-amino-5-[(Z)-2-amino-2-(1,1-dioxothian-4-yl)ethenyl]-6-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]ethyl]amino]-2-methylpyridazin-3-one?
The canonical SMILES for 4-amino-5-[(Z)-2-amino-2-(1,1-dioxothian-4-yl)ethenyl]-6-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]ethyl]amino]-2-methylpyridazin-3-one is C[C@@H](Nc1nn(C)c(=O)c(N)c1/C=C(\N)C1CCS(=O)(=O)CC1)c1cccc(C(F)(F)C(C)(C)O)c1.
What is the InChIKey of 4-amino-5-[(Z)-2-amino-2-(1,1-dioxothian-4-yl)ethenyl]-6-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]ethyl]amino]-2-methylpyridazin-3-one?
The InChIKey is UTIJTQSBPATJKJ-RMENWYJGSA-N. The full InChI is InChI=1S/C24H33F2N5O4S/c1-14(16-6-5-7-17(12-16)24(25,26)23(2,3)33)29-21-18(20(28)22(32)31(4)30-21)13-19(27)15-8-10-36(34,35)11-9-15/h5-7,12-15,33H,8-11,27-28H2,1-4H3,(H,29,30)/b19-13-/t14-/m1/s1.
What are the key properties of 4-amino-5-[(Z)-2-amino-2-(1,1-dioxothian-4-yl)ethenyl]-6-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]ethyl]amino]-2-methylpyridazin-3-one?
4-amino-5-[(Z)-2-amino-2-(1,1-dioxothian-4-yl)ethenyl]-6-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]ethyl]amino]-2-methylpyridazin-3-one has a molecular weight of 525.62 g/mol, XLogP of 2.52, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[(Z)-2-amino-2-(1,1-dioxothian-4-yl)ethenyl]-6-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]ethyl]amino]-2-methylpyridazin-3-one is sourced from PubChem (CID 163257819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).