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

C34H32FN9O4 — CID 162733064

IUPAC6-[[5-fluoro-2-(oxomethylidene)-1-pyridin-2-yl-3-pyridinyl]amino]-8-[(4-methoxyphenyl)methyl-methylamino]-N-[(3R)-1-methyl-2-(oxomethylidene)piperidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide
SMILESCOc1ccc(CN(C)c2cc(NC3=CC(F)=CN(c4ccccn4)C3=C=O)nn3c(C(=O)N[C@@H]4CCCN(C)C4=C=O)cnc23)cc1
InChIInChI=1S/C34H32FN9O4/c1-41-14-6-7-25(29(41)20-45)39-34(47)28-17-37-33-27(42(2)18-22-9-11-24(48-3)12-10-22)16-31(40-44(28)33)38-26-15-23(35)19-43(30(26)21-46)32-8-4-5-13-36-32/h4-5,8-13,15-17,19,25H,6-7,14,18H2,1-3H3,(H,38,40)(H,39,47)/t25-/m1/s1
InChIKeySAOBUUWJIWKYJF-RUZDIDTESA-N
MW649.69 g/mol
LogP3.65
Rot. Bonds9

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

6-[[5-fluoro-2-(oxomethylidene)-1-pyridin-2-yl-3-pyridinyl]amino]-8-[(4-methoxyphenyl)methyl-methylamino]-N-[(3R)-1-methyl-2-(oxomethylidene)piperidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 162733064) has the molecular formula C34H32FN9O4 and a molecular weight of 649.69 g/mol. Its IUPAC name is 6-[[5-fluoro-2-(oxomethylidene)-1-pyridin-2-yl-3-pyridinyl]amino]-8-[(4-methoxyphenyl)methyl-methylamino]-N-[(3R)-1-methyl-2-(oxomethylidene)piperidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-[[5-fluoro-2-(oxomethylidene)-1-pyridin-2-yl-3-pyridinyl]amino]-8-[(4-methoxyphenyl)methyl-methylamino]-N-[(3R)-1-methyl-2-(oxomethylidene)piperidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide
PubChem CID162733064
Molecular FormulaC34H32FN9O4
Molecular Weight649.69 g/mol
Exact Mass649.26
IUPAC Name6-[[5-fluoro-2-(oxomethylidene)-1-pyridin-2-yl-3-pyridinyl]amino]-8-[(4-methoxyphenyl)methyl-methylamino]-N-[(3R)-1-methyl-2-(oxomethylidene)piperidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide
SMILESCOc1ccc(CN(C)c2cc(NC3=CC(F)=CN(c4ccccn4)C3=C=O)nn3c(C(=O)N[C@@H]4CCCN(C)C4=C=O)cnc23)cc1
InChIInChI=1S/C34H32FN9O4/c1-41-14-6-7-25(29(41)20-45)39-34(47)28-17-37-33-27(42(2)18-22-9-11-24(48-3)12-10-22)16-31(40-44(28)33)38-26-15-23(35)19-43(30(26)21-46)32-8-4-5-13-36-32/h4-5,8-13,15-17,19,25H,6-7,14,18H2,1-3H3,(H,38,40)(H,39,47)/t25-/m1/s1
InChIKeySAOBUUWJIWKYJF-RUZDIDTESA-N
XLogP3.65
TPSA137.30 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.69
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 6-[[5-fluoro-2-(oxomethylidene)-1-pyridin-2-yl-3-pyridinyl]amino]-8-[(4-methoxyphenyl)methyl-methylamino]-N-[(3R)-1-methyl-2-(oxomethylidene)piperidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[5-fluoro-2-(oxomethylidene)-1-pyridin-2-yl-3-pyridinyl]amino]-8-[(4-methoxyphenyl)methyl-methylamino]-N-[(3R)-1-methyl-2-(oxomethylidene)piperidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of 6-[[5-fluoro-2-(oxomethylidene)-1-pyridin-2-yl-3-pyridinyl]amino]-8-[(4-methoxyphenyl)methyl-methylamino]-N-[(3R)-1-methyl-2-(oxomethylidene)piperidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide (CID 162733064) is 6-[[5-fluoro-2-(oxomethylidene)-1-pyridin-2-yl-3-pyridinyl]amino]-8-[(4-methoxyphenyl)methyl-methylamino]-N-[(3R)-1-methyl-2-(oxomethylidene)piperidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for 6-[[5-fluoro-2-(oxomethylidene)-1-pyridin-2-yl-3-pyridinyl]amino]-8-[(4-methoxyphenyl)methyl-methylamino]-N-[(3R)-1-methyl-2-(oxomethylidene)piperidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for 6-[[5-fluoro-2-(oxomethylidene)-1-pyridin-2-yl-3-pyridinyl]amino]-8-[(4-methoxyphenyl)methyl-methylamino]-N-[(3R)-1-methyl-2-(oxomethylidene)piperidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide is COc1ccc(CN(C)c2cc(NC3=CC(F)=CN(c4ccccn4)C3=C=O)nn3c(C(=O)N[C@@H]4CCCN(C)C4=C=O)cnc23)cc1.
What is the InChIKey of 6-[[5-fluoro-2-(oxomethylidene)-1-pyridin-2-yl-3-pyridinyl]amino]-8-[(4-methoxyphenyl)methyl-methylamino]-N-[(3R)-1-methyl-2-(oxomethylidene)piperidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is SAOBUUWJIWKYJF-RUZDIDTESA-N. The full InChI is InChI=1S/C34H32FN9O4/c1-41-14-6-7-25(29(41)20-45)39-34(47)28-17-37-33-27(42(2)18-22-9-11-24(48-3)12-10-22)16-31(40-44(28)33)38-26-15-23(35)19-43(30(26)21-46)32-8-4-5-13-36-32/h4-5,8-13,15-17,19,25H,6-7,14,18H2,1-3H3,(H,38,40)(H,39,47)/t25-/m1/s1.
What are the key properties of 6-[[5-fluoro-2-(oxomethylidene)-1-pyridin-2-yl-3-pyridinyl]amino]-8-[(4-methoxyphenyl)methyl-methylamino]-N-[(3R)-1-methyl-2-(oxomethylidene)piperidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide?
6-[[5-fluoro-2-(oxomethylidene)-1-pyridin-2-yl-3-pyridinyl]amino]-8-[(4-methoxyphenyl)methyl-methylamino]-N-[(3R)-1-methyl-2-(oxomethylidene)piperidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 649.69 g/mol, XLogP of 3.65, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-fluoro-2-(oxomethylidene)-1-pyridin-2-yl-3-pyridinyl]amino]-8-[(4-methoxyphenyl)methyl-methylamino]-N-[(3R)-1-methyl-2-(oxomethylidene)piperidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 162733064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).