6-chloro-7-ethynyl-2-(6-imidazol-1-ylpyridazin-3-yl)pyrido[3,2-d][1,3]oxazin-4-one;methyl 2-[(5-amino-6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,5-difluorobenzoate;methyl 4,5-difluoro-2-[(6-imidazol-1-yl-5-methylpyridazine-3-carbonyl)amino]benzoate

C49H32ClF4N17O8 — CID 167615601

IUPAC6-chloro-7-ethynyl-2-(6-imidazol-1-ylpyridazin-3-yl)pyrido[3,2-d][1,3]oxazin-4-one;methyl 2-[(5-amino-6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,5-difluorobenzoate;methyl 4,5-difluoro-2-[(6-imidazol-1-yl-5-methylpyridazine-3-carbonyl)amino]benzoate
SMILESC#Cc1cc2nc(-c3ccc(-n4ccnc4)nn3)oc(=O)c2nc1Cl.COC(=O)c1cc(F)c(F)cc1NC(=O)c1cc(C)c(-n2ccnc2)nn1.COC(=O)c1cc(F)c(F)cc1NC(=O)c1cc(N)c(-n2ccnc2)nn1
InChIInChI=1S/C17H13F2N5O3.C16H7ClN6O2.C16H12F2N6O3/c1-9-5-14(22-23-15(9)24-4-3-20-8-24)16(25)21-13-7-12(19)11(18)6-10(13)17(26)27-2;1-2-9-7-11-13(20-14(9)17)16(24)25-15(19-11)10-3-4-12(22-21-10)23-6-5-18-8-23;1-27-16(26)8-4-9(17)10(18)5-12(8)21-15(25)13-6-11(19)14(23-22-13)24-3-2-20-7-24/h3-8H,1-2H3,(H,21,25);1,3-8H;2-7H,1H3,(H2,19,22)(H,21,25)
InChIKeyLRPMSZFCADAIFB-UHFFFAOYSA-N
MW1098.35 g/mol
LogP5.71
Rot. Bonds10

About 6-chloro-7-ethynyl-2-(6-imidazol-1-ylpyridazin-3-yl)pyrido[3,2-d][1,3]oxazin-4-one;methyl 2-[(5-amino-6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,5-difluorobenzoate;methyl 4,5-difluoro-2-[(6-imidazol-1-yl-5-methylpyridazine-3-carbonyl)amino]benzoate

6-chloro-7-ethynyl-2-(6-imidazol-1-ylpyridazin-3-yl)pyrido[3,2-d][1,3]oxazin-4-one;methyl 2-[(5-amino-6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,5-difluorobenzoate;methyl 4,5-difluoro-2-[(6-imidazol-1-yl-5-methylpyridazine-3-carbonyl)amino]benzoate (PubChem CID 167615601) has the molecular formula C49H32ClF4N17O8 and a molecular weight of 1098.35 g/mol. Its IUPAC name is 6-chloro-7-ethynyl-2-(6-imidazol-1-ylpyridazin-3-yl)pyrido[3,2-d][1,3]oxazin-4-one;methyl 2-[(5-amino-6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,5-difluorobenzoate;methyl 4,5-difluoro-2-[(6-imidazol-1-yl-5-methylpyridazine-3-carbonyl)amino]benzoate.

Molecular Properties

Compound Name6-chloro-7-ethynyl-2-(6-imidazol-1-ylpyridazin-3-yl)pyrido[3,2-d][1,3]oxazin-4-one;methyl 2-[(5-amino-6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,5-difluorobenzoate;methyl 4,5-difluoro-2-[(6-imidazol-1-yl-5-methylpyridazine-3-carbonyl)amino]benzoate
PubChem CID167615601
Molecular FormulaC49H32ClF4N17O8
Molecular Weight1098.35 g/mol
Exact Mass1097.22
IUPAC Name6-chloro-7-ethynyl-2-(6-imidazol-1-ylpyridazin-3-yl)pyrido[3,2-d][1,3]oxazin-4-one;methyl 2-[(5-amino-6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,5-difluorobenzoate;methyl 4,5-difluoro-2-[(6-imidazol-1-yl-5-methylpyridazine-3-carbonyl)amino]benzoate
SMILESC#Cc1cc2nc(-c3ccc(-n4ccnc4)nn3)oc(=O)c2nc1Cl.COC(=O)c1cc(F)c(F)cc1NC(=O)c1cc(C)c(-n2ccnc2)nn1.COC(=O)c1cc(F)c(F)cc1NC(=O)c1cc(N)c(-n2ccnc2)nn1
InChIInChI=1S/C17H13F2N5O3.C16H7ClN6O2.C16H12F2N6O3/c1-9-5-14(22-23-15(9)24-4-3-20-8-24)16(25)21-13-7-12(19)11(18)6-10(13)17(26)27-2;1-2-9-7-11-13(20-14(9)17)16(24)25-15(19-11)10-3-4-12(22-21-10)23-6-5-18-8-23;1-27-16(26)8-4-9(17)10(18)5-12(8)21-15(25)13-6-11(19)14(23-22-13)24-3-2-20-7-24/h3-8H,1-2H3,(H,21,25);1,3-8H;2-7H,1H3,(H2,19,22)(H,21,25)
InChIKeyLRPMSZFCADAIFB-UHFFFAOYSA-N
XLogP5.71
TPSA323.61 Ų
H-Bond Donors3
H-Bond Acceptors23
Rotatable Bonds10
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001098.35
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 6-chloro-7-ethynyl-2-(6-imidazol-1-ylpyridazin-3-yl)pyrido[3,2-d][1,3]oxazin-4-one;methyl 2-[(5-amino-6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,5-difluorobenzoate;methyl 4,5-difluoro-2-[(6-imidazol-1-yl-5-methylpyridazine-3-carbonyl)amino]benzoate with MolForge

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Related Compounds

5-[3-[4-Carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-6-chloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid
CID 167013427
5-[3-[2-Chloro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-6-methoxycarbonyl-3-pyridinyl]propyl]-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid
CID 167013242
Methyl 5-chloro-2-[[4-[6-[[2-fluoro-6-methoxycarbonyl-4-(trifluoromethyl)phenyl]carbamoyl]-3-imidazol-1-yldiazinan-1-yl]-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-6-methylpyridine-3-carboxylate
CID 156579103
6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one;N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide;propan-2-amine
CID 158420195
3-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide;2-[3-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-6-chloro-8-methyl-3,1-benzoxazin-4-one;methanamine
CID 158704936
2-(Diethylamino)ethyl 4,5-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;ethyl 2-[2-(6-imidazol-1-ylpyridazin-3-yl)-2-oxoethyl]-5-methylcyclohexene-1-carboxylate;methyl 5-fluoro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate;methyl 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethyl)benzoate;methyl 5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-2-methoxypyrimidine-4-carboxylate
CID 160597863
1-(3-chloro-2-pyridinyl)-N-[2-(ethylcarbamoyl)-4-iodo-6-methylphenyl]-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxamide;2-[1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazol-5-yl]-6-iodo-8-methyl-3,1-benzoxazin-4-one;ethanamine
CID 161480870
2-Morpholin-4-ylethyl 6-chloro-5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate
CID 156103329
6,7-difluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-3,1-benzoxazin-4-one;6,7-difluoro-2-(6-imidazol-1-ylpyridazin-3-yl)-3H-quinazolin-4-one
CID 159345598
2-[(6-Imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid;methyl 5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-3-methylbenzoate;methyl 2,3,4,5-tetrafluoro-6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate
CID 159786063
6-Chloro-4-[[6-[4-[2-[4-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-3-methoxycarbonylphenyl]propyl]imidazol-1-yl]pyridazine-3-carbonyl]amino]pyridazine-3-carboxylic acid
CID 160672833
Ethyl 6-chloro-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-prop-1-ynylpyridine-2-carboxylate;[2-methyl-1-(2-methylpropanoyloxy)propyl] 4-ethynyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;propan-2-yl 4-ethynyl-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate
CID 167533009

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-ethynyl-2-(6-imidazol-1-ylpyridazin-3-yl)pyrido[3,2-d][1,3]oxazin-4-one;methyl 2-[(5-amino-6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,5-difluorobenzoate;methyl 4,5-difluoro-2-[(6-imidazol-1-yl-5-methylpyridazine-3-carbonyl)amino]benzoate?
The IUPAC name of 6-chloro-7-ethynyl-2-(6-imidazol-1-ylpyridazin-3-yl)pyrido[3,2-d][1,3]oxazin-4-one;methyl 2-[(5-amino-6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,5-difluorobenzoate;methyl 4,5-difluoro-2-[(6-imidazol-1-yl-5-methylpyridazine-3-carbonyl)amino]benzoate (CID 167615601) is 6-chloro-7-ethynyl-2-(6-imidazol-1-ylpyridazin-3-yl)pyrido[3,2-d][1,3]oxazin-4-one;methyl 2-[(5-amino-6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,5-difluorobenzoate;methyl 4,5-difluoro-2-[(6-imidazol-1-yl-5-methylpyridazine-3-carbonyl)amino]benzoate.
What is the SMILES notation for 6-chloro-7-ethynyl-2-(6-imidazol-1-ylpyridazin-3-yl)pyrido[3,2-d][1,3]oxazin-4-one;methyl 2-[(5-amino-6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,5-difluorobenzoate;methyl 4,5-difluoro-2-[(6-imidazol-1-yl-5-methylpyridazine-3-carbonyl)amino]benzoate?
The canonical SMILES for 6-chloro-7-ethynyl-2-(6-imidazol-1-ylpyridazin-3-yl)pyrido[3,2-d][1,3]oxazin-4-one;methyl 2-[(5-amino-6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,5-difluorobenzoate;methyl 4,5-difluoro-2-[(6-imidazol-1-yl-5-methylpyridazine-3-carbonyl)amino]benzoate is C#Cc1cc2nc(-c3ccc(-n4ccnc4)nn3)oc(=O)c2nc1Cl.COC(=O)c1cc(F)c(F)cc1NC(=O)c1cc(C)c(-n2ccnc2)nn1.COC(=O)c1cc(F)c(F)cc1NC(=O)c1cc(N)c(-n2ccnc2)nn1.
What is the InChIKey of 6-chloro-7-ethynyl-2-(6-imidazol-1-ylpyridazin-3-yl)pyrido[3,2-d][1,3]oxazin-4-one;methyl 2-[(5-amino-6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,5-difluorobenzoate;methyl 4,5-difluoro-2-[(6-imidazol-1-yl-5-methylpyridazine-3-carbonyl)amino]benzoate?
The InChIKey is LRPMSZFCADAIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2N5O3.C16H7ClN6O2.C16H12F2N6O3/c1-9-5-14(22-23-15(9)24-4-3-20-8-24)16(25)21-13-7-12(19)11(18)6-10(13)17(26)27-2;1-2-9-7-11-13(20-14(9)17)16(24)25-15(19-11)10-3-4-12(22-21-10)23-6-5-18-8-23;1-27-16(26)8-4-9(17)10(18)5-12(8)21-15(25)13-6-11(19)14(23-22-13)24-3-2-20-7-24/h3-8H,1-2H3,(H,21,25);1,3-8H;2-7H,1H3,(H2,19,22)(H,21,25).
What are the key properties of 6-chloro-7-ethynyl-2-(6-imidazol-1-ylpyridazin-3-yl)pyrido[3,2-d][1,3]oxazin-4-one;methyl 2-[(5-amino-6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,5-difluorobenzoate;methyl 4,5-difluoro-2-[(6-imidazol-1-yl-5-methylpyridazine-3-carbonyl)amino]benzoate?
6-chloro-7-ethynyl-2-(6-imidazol-1-ylpyridazin-3-yl)pyrido[3,2-d][1,3]oxazin-4-one;methyl 2-[(5-amino-6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,5-difluorobenzoate;methyl 4,5-difluoro-2-[(6-imidazol-1-yl-5-methylpyridazine-3-carbonyl)amino]benzoate has a molecular weight of 1098.35 g/mol, XLogP of 5.71, 10 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-ethynyl-2-(6-imidazol-1-ylpyridazin-3-yl)pyrido[3,2-d][1,3]oxazin-4-one;methyl 2-[(5-amino-6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,5-difluorobenzoate;methyl 4,5-difluoro-2-[(6-imidazol-1-yl-5-methylpyridazine-3-carbonyl)amino]benzoate is sourced from PubChem (CID 167615601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).