2-[4-[(Z)-1-amino-2-[5-amino-3-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-1-methyl-6-oxopyridazin-4-yl]ethenyl]-2-oxo-1-pyridinyl]acetamide

C22H22F3N7O3 — CID 163257232

IUPAC2-[4-[(Z)-1-amino-2-[5-amino-3-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-1-methyl-6-oxopyridazin-4-yl]ethenyl]-2-oxo-1-pyridinyl]acetamide
SMILESCn1nc(NCc2cccc(C(F)F)c2F)c(/C=C(\N)c2ccn(CC(N)=O)c(=O)c2)c(N)c1=O
InChIInChI=1S/C22H22F3N7O3/c1-31-22(35)19(28)14(8-15(26)11-5-6-32(10-16(27)33)17(34)7-11)21(30-31)29-9-12-3-2-4-13(18(12)23)20(24)25/h2-8,20H,9-10,26,28H2,1H3,(H2,27,33)(H,29,30)/b15-8-
InChIKeyDRGWYDZJCPCJEE-NVNXTCNLSA-N
MW489.46 g/mol
LogP1.16
Rot. Bonds8

About 2-[4-[(Z)-1-amino-2-[5-amino-3-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-1-methyl-6-oxopyridazin-4-yl]ethenyl]-2-oxo-1-pyridinyl]acetamide

2-[4-[(Z)-1-amino-2-[5-amino-3-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-1-methyl-6-oxopyridazin-4-yl]ethenyl]-2-oxo-1-pyridinyl]acetamide (PubChem CID 163257232) has the molecular formula C22H22F3N7O3 and a molecular weight of 489.46 g/mol. Its IUPAC name is 2-[4-[(Z)-1-amino-2-[5-amino-3-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-1-methyl-6-oxopyridazin-4-yl]ethenyl]-2-oxo-1-pyridinyl]acetamide.

Molecular Properties

Compound Name2-[4-[(Z)-1-amino-2-[5-amino-3-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-1-methyl-6-oxopyridazin-4-yl]ethenyl]-2-oxo-1-pyridinyl]acetamide
PubChem CID163257232
Molecular FormulaC22H22F3N7O3
Molecular Weight489.46 g/mol
Exact Mass489.17
IUPAC Name2-[4-[(Z)-1-amino-2-[5-amino-3-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-1-methyl-6-oxopyridazin-4-yl]ethenyl]-2-oxo-1-pyridinyl]acetamide
SMILESCn1nc(NCc2cccc(C(F)F)c2F)c(/C=C(\N)c2ccn(CC(N)=O)c(=O)c2)c(N)c1=O
InChIInChI=1S/C22H22F3N7O3/c1-31-22(35)19(28)14(8-15(26)11-5-6-32(10-16(27)33)17(34)7-11)21(30-31)29-9-12-3-2-4-13(18(12)23)20(24)25/h2-8,20H,9-10,26,28H2,1H3,(H2,27,33)(H,29,30)/b15-8-
InChIKeyDRGWYDZJCPCJEE-NVNXTCNLSA-N
XLogP1.16
TPSA164.05 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.46
LogP ≤ 51.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-[4-[(Z)-1-amino-2-[5-amino-3-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-1-methyl-6-oxopyridazin-4-yl]ethenyl]-2-oxo-1-pyridinyl]acetamide with MolForge

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Related Compounds

2-[8-(2,2-difluoroethylamino)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide
CID 147018093
US10829487, Example I-10
CID 138750568
US10829487, Example I-27
CID 138751004
N-(4-fluorobenzyl)-2-[2-(4-fluorophenyl)-4-methyl-6-oxopyrimidin-1(6H)-yl]acetamide
CID 49807271
N-[(4-fluorophenyl)methyl]-5-[(4-fluorophenyl)methylamino]-1-methyl-6-oxo-3-(trifluoromethyl)pyridazine-4-carboxamide
CID 66573385
N-[(4-fluorophenyl)methyl]-2-{5,7,8-trimethyl-3-oxo-2H,3H-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl}acetamide
CID 71802549
N-(4-fluorobenzyl)-2-(4-methyl-6-oxo-2-phenylpyrimidin-1(6H)-yl)acetamide
CID 49816572
US20240279221, Example 149
CID 166147389
US20240279221, Example 20
CID 166147392
US20240279221, Example 134
CID 166147400
US20240279221, Example 2
CID 166147401
US20240279221, Example 145
CID 166147408

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-1-amino-2-[5-amino-3-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-1-methyl-6-oxopyridazin-4-yl]ethenyl]-2-oxo-1-pyridinyl]acetamide?
The IUPAC name of 2-[4-[(Z)-1-amino-2-[5-amino-3-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-1-methyl-6-oxopyridazin-4-yl]ethenyl]-2-oxo-1-pyridinyl]acetamide (CID 163257232) is 2-[4-[(Z)-1-amino-2-[5-amino-3-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-1-methyl-6-oxopyridazin-4-yl]ethenyl]-2-oxo-1-pyridinyl]acetamide.
What is the SMILES notation for 2-[4-[(Z)-1-amino-2-[5-amino-3-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-1-methyl-6-oxopyridazin-4-yl]ethenyl]-2-oxo-1-pyridinyl]acetamide?
The canonical SMILES for 2-[4-[(Z)-1-amino-2-[5-amino-3-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-1-methyl-6-oxopyridazin-4-yl]ethenyl]-2-oxo-1-pyridinyl]acetamide is Cn1nc(NCc2cccc(C(F)F)c2F)c(/C=C(\N)c2ccn(CC(N)=O)c(=O)c2)c(N)c1=O.
What is the InChIKey of 2-[4-[(Z)-1-amino-2-[5-amino-3-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-1-methyl-6-oxopyridazin-4-yl]ethenyl]-2-oxo-1-pyridinyl]acetamide?
The InChIKey is DRGWYDZJCPCJEE-NVNXTCNLSA-N. The full InChI is InChI=1S/C22H22F3N7O3/c1-31-22(35)19(28)14(8-15(26)11-5-6-32(10-16(27)33)17(34)7-11)21(30-31)29-9-12-3-2-4-13(18(12)23)20(24)25/h2-8,20H,9-10,26,28H2,1H3,(H2,27,33)(H,29,30)/b15-8-.
What are the key properties of 2-[4-[(Z)-1-amino-2-[5-amino-3-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-1-methyl-6-oxopyridazin-4-yl]ethenyl]-2-oxo-1-pyridinyl]acetamide?
2-[4-[(Z)-1-amino-2-[5-amino-3-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-1-methyl-6-oxopyridazin-4-yl]ethenyl]-2-oxo-1-pyridinyl]acetamide has a molecular weight of 489.46 g/mol, XLogP of 1.16, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-1-amino-2-[5-amino-3-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-1-methyl-6-oxopyridazin-4-yl]ethenyl]-2-oxo-1-pyridinyl]acetamide is sourced from PubChem (CID 163257232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).