4-amino-5-[(Z)-2-amino-3-morpholin-4-yl-3-oxoprop-1-enyl]-6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyridazin-3-one

C21H25F3N6O3 — CID 167022630

IUPAC4-amino-5-[(Z)-2-amino-3-morpholin-4-yl-3-oxoprop-1-enyl]-6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyridazin-3-one
SMILESC[C@@H](Nc1nn(C)c(=O)c(N)c1/C=C(\N)C(=O)N1CCOCC1)c1cccc(C(F)F)c1F
InChIInChI=1S/C21H25F3N6O3/c1-11(12-4-3-5-13(16(12)22)18(23)24)27-19-14(17(26)21(32)29(2)28-19)10-15(25)20(31)30-6-8-33-9-7-30/h3-5,10-11,18H,6-9,25-26H2,1-2H3,(H,27,28)/b15-10-/t11-/m1/s1
InChIKeyDVTVYHIHBRQFKR-MKVLZVNKSA-N
MW466.46 g/mol
LogP1.77
Rot. Bonds6

About 4-amino-5-[(Z)-2-amino-3-morpholin-4-yl-3-oxoprop-1-enyl]-6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyridazin-3-one

4-amino-5-[(Z)-2-amino-3-morpholin-4-yl-3-oxoprop-1-enyl]-6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyridazin-3-one (PubChem CID 167022630) has the molecular formula C21H25F3N6O3 and a molecular weight of 466.46 g/mol. Its IUPAC name is 4-amino-5-[(Z)-2-amino-3-morpholin-4-yl-3-oxoprop-1-enyl]-6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name4-amino-5-[(Z)-2-amino-3-morpholin-4-yl-3-oxoprop-1-enyl]-6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyridazin-3-one
PubChem CID167022630
Molecular FormulaC21H25F3N6O3
Molecular Weight466.46 g/mol
Exact Mass466.19
IUPAC Name4-amino-5-[(Z)-2-amino-3-morpholin-4-yl-3-oxoprop-1-enyl]-6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyridazin-3-one
SMILESC[C@@H](Nc1nn(C)c(=O)c(N)c1/C=C(\N)C(=O)N1CCOCC1)c1cccc(C(F)F)c1F
InChIInChI=1S/C21H25F3N6O3/c1-11(12-4-3-5-13(16(12)22)18(23)24)27-19-14(17(26)21(32)29(2)28-19)10-15(25)20(31)30-6-8-33-9-7-30/h3-5,10-11,18H,6-9,25-26H2,1-2H3,(H,27,28)/b15-10-/t11-/m1/s1
InChIKeyDVTVYHIHBRQFKR-MKVLZVNKSA-N
XLogP1.77
TPSA128.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.46
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

US10829487, Example I-17
CID 138750802
2-[[[2-(4-Fluorophenyl)-2-morpholin-4-ylethyl]amino]methyl]-8-methylpyrido[1,2-a]pyrimidin-4-one
CID 16277357
2-[8-(morpholin-4-yl)-3-oxo-2H,3H-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-{[3-(trifluoromethyl)phenyl]methyl}acetamide
CID 49663375
US20240051956, Example 17
CID 164555116
US20240051956, Example 24
CID 164555119
US20240051956, Example 56
CID 164555122
US20240051956, Example 28
CID 164555125
US20240051956, Example 40
CID 164555129
US20240051956, Example 20
CID 164555136
US20240051956, Example 31
CID 164555148
US20240051956, Example 33
CID 164555150
US20240051956, Example 26
CID 164555159

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[(Z)-2-amino-3-morpholin-4-yl-3-oxoprop-1-enyl]-6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyridazin-3-one?
The IUPAC name of 4-amino-5-[(Z)-2-amino-3-morpholin-4-yl-3-oxoprop-1-enyl]-6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyridazin-3-one (CID 167022630) is 4-amino-5-[(Z)-2-amino-3-morpholin-4-yl-3-oxoprop-1-enyl]-6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyridazin-3-one.
What is the SMILES notation for 4-amino-5-[(Z)-2-amino-3-morpholin-4-yl-3-oxoprop-1-enyl]-6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyridazin-3-one?
The canonical SMILES for 4-amino-5-[(Z)-2-amino-3-morpholin-4-yl-3-oxoprop-1-enyl]-6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyridazin-3-one is C[C@@H](Nc1nn(C)c(=O)c(N)c1/C=C(\N)C(=O)N1CCOCC1)c1cccc(C(F)F)c1F.
What is the InChIKey of 4-amino-5-[(Z)-2-amino-3-morpholin-4-yl-3-oxoprop-1-enyl]-6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyridazin-3-one?
The InChIKey is DVTVYHIHBRQFKR-MKVLZVNKSA-N. The full InChI is InChI=1S/C21H25F3N6O3/c1-11(12-4-3-5-13(16(12)22)18(23)24)27-19-14(17(26)21(32)29(2)28-19)10-15(25)20(31)30-6-8-33-9-7-30/h3-5,10-11,18H,6-9,25-26H2,1-2H3,(H,27,28)/b15-10-/t11-/m1/s1.
What are the key properties of 4-amino-5-[(Z)-2-amino-3-morpholin-4-yl-3-oxoprop-1-enyl]-6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyridazin-3-one?
4-amino-5-[(Z)-2-amino-3-morpholin-4-yl-3-oxoprop-1-enyl]-6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyridazin-3-one has a molecular weight of 466.46 g/mol, XLogP of 1.77, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[(Z)-2-amino-3-morpholin-4-yl-3-oxoprop-1-enyl]-6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyridazin-3-one is sourced from PubChem (CID 167022630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).