6-[[5-fluoro-1-(6-methylpyridazin-3-yl)-2-(oxomethylidene)-3-pyridinyl]amino]-8-[(4-methoxyphenyl)methyl-methylamino]-N-[(3R)-1-methyl-2-(oxomethylidene)pyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide

C33H31FN10O4 — CID 162733059

IUPAC6-[[5-fluoro-1-(6-methylpyridazin-3-yl)-2-(oxomethylidene)-3-pyridinyl]amino]-8-[(4-methoxyphenyl)methyl-methylamino]-N-[(3R)-1-methyl-2-(oxomethylidene)pyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide
SMILESCOc1ccc(CN(C)c2cc(NC3=CC(F)=CN(c4ccc(C)nn4)C3=C=O)nn3c(C(=O)N[C@@H]4CCN(C)C4=C=O)cnc23)cc1
InChIInChI=1S/C33H31FN10O4/c1-20-5-10-31(39-38-20)43-17-22(34)13-25(29(43)19-46)36-30-14-26(42(3)16-21-6-8-23(48-4)9-7-21)32-35-15-27(44(32)40-30)33(47)37-24-11-12-41(2)28(24)18-45/h5-10,13-15,17,24H,11-12,16H2,1-4H3,(H,36,40)(H,37,47)/t24-/m1/s1
InChIKeyQBXMOCAUMQADRH-XMMPIXPASA-N
MW650.68 g/mol
LogP2.96
Rot. Bonds9

About 6-[[5-fluoro-1-(6-methylpyridazin-3-yl)-2-(oxomethylidene)-3-pyridinyl]amino]-8-[(4-methoxyphenyl)methyl-methylamino]-N-[(3R)-1-methyl-2-(oxomethylidene)pyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide

6-[[5-fluoro-1-(6-methylpyridazin-3-yl)-2-(oxomethylidene)-3-pyridinyl]amino]-8-[(4-methoxyphenyl)methyl-methylamino]-N-[(3R)-1-methyl-2-(oxomethylidene)pyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 162733059) has the molecular formula C33H31FN10O4 and a molecular weight of 650.68 g/mol. Its IUPAC name is 6-[[5-fluoro-1-(6-methylpyridazin-3-yl)-2-(oxomethylidene)-3-pyridinyl]amino]-8-[(4-methoxyphenyl)methyl-methylamino]-N-[(3R)-1-methyl-2-(oxomethylidene)pyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-[[5-fluoro-1-(6-methylpyridazin-3-yl)-2-(oxomethylidene)-3-pyridinyl]amino]-8-[(4-methoxyphenyl)methyl-methylamino]-N-[(3R)-1-methyl-2-(oxomethylidene)pyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide
PubChem CID162733059
Molecular FormulaC33H31FN10O4
Molecular Weight650.68 g/mol
Exact Mass650.25
IUPAC Name6-[[5-fluoro-1-(6-methylpyridazin-3-yl)-2-(oxomethylidene)-3-pyridinyl]amino]-8-[(4-methoxyphenyl)methyl-methylamino]-N-[(3R)-1-methyl-2-(oxomethylidene)pyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide
SMILESCOc1ccc(CN(C)c2cc(NC3=CC(F)=CN(c4ccc(C)nn4)C3=C=O)nn3c(C(=O)N[C@@H]4CCN(C)C4=C=O)cnc23)cc1
InChIInChI=1S/C33H31FN10O4/c1-20-5-10-31(39-38-20)43-17-22(34)13-25(29(43)19-46)36-30-14-26(42(3)16-21-6-8-23(48-4)9-7-21)32-35-15-27(44(32)40-30)33(47)37-24-11-12-41(2)28(24)18-45/h5-10,13-15,17,24H,11-12,16H2,1-4H3,(H,36,40)(H,37,47)/t24-/m1/s1
InChIKeyQBXMOCAUMQADRH-XMMPIXPASA-N
XLogP2.96
TPSA150.19 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.68
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[5-fluoro-1-(6-methylpyridazin-3-yl)-2-(oxomethylidene)-3-pyridinyl]amino]-8-[(4-methoxyphenyl)methyl-methylamino]-N-[(3R)-1-methyl-2-(oxomethylidene)pyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of 6-[[5-fluoro-1-(6-methylpyridazin-3-yl)-2-(oxomethylidene)-3-pyridinyl]amino]-8-[(4-methoxyphenyl)methyl-methylamino]-N-[(3R)-1-methyl-2-(oxomethylidene)pyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide (CID 162733059) is 6-[[5-fluoro-1-(6-methylpyridazin-3-yl)-2-(oxomethylidene)-3-pyridinyl]amino]-8-[(4-methoxyphenyl)methyl-methylamino]-N-[(3R)-1-methyl-2-(oxomethylidene)pyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for 6-[[5-fluoro-1-(6-methylpyridazin-3-yl)-2-(oxomethylidene)-3-pyridinyl]amino]-8-[(4-methoxyphenyl)methyl-methylamino]-N-[(3R)-1-methyl-2-(oxomethylidene)pyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for 6-[[5-fluoro-1-(6-methylpyridazin-3-yl)-2-(oxomethylidene)-3-pyridinyl]amino]-8-[(4-methoxyphenyl)methyl-methylamino]-N-[(3R)-1-methyl-2-(oxomethylidene)pyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide is COc1ccc(CN(C)c2cc(NC3=CC(F)=CN(c4ccc(C)nn4)C3=C=O)nn3c(C(=O)N[C@@H]4CCN(C)C4=C=O)cnc23)cc1.
What is the InChIKey of 6-[[5-fluoro-1-(6-methylpyridazin-3-yl)-2-(oxomethylidene)-3-pyridinyl]amino]-8-[(4-methoxyphenyl)methyl-methylamino]-N-[(3R)-1-methyl-2-(oxomethylidene)pyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is QBXMOCAUMQADRH-XMMPIXPASA-N. The full InChI is InChI=1S/C33H31FN10O4/c1-20-5-10-31(39-38-20)43-17-22(34)13-25(29(43)19-46)36-30-14-26(42(3)16-21-6-8-23(48-4)9-7-21)32-35-15-27(44(32)40-30)33(47)37-24-11-12-41(2)28(24)18-45/h5-10,13-15,17,24H,11-12,16H2,1-4H3,(H,36,40)(H,37,47)/t24-/m1/s1.
What are the key properties of 6-[[5-fluoro-1-(6-methylpyridazin-3-yl)-2-(oxomethylidene)-3-pyridinyl]amino]-8-[(4-methoxyphenyl)methyl-methylamino]-N-[(3R)-1-methyl-2-(oxomethylidene)pyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide?
6-[[5-fluoro-1-(6-methylpyridazin-3-yl)-2-(oxomethylidene)-3-pyridinyl]amino]-8-[(4-methoxyphenyl)methyl-methylamino]-N-[(3R)-1-methyl-2-(oxomethylidene)pyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 650.68 g/mol, XLogP of 2.96, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-fluoro-1-(6-methylpyridazin-3-yl)-2-(oxomethylidene)-3-pyridinyl]amino]-8-[(4-methoxyphenyl)methyl-methylamino]-N-[(3R)-1-methyl-2-(oxomethylidene)pyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 162733059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).