6-[[1-(5-ethyl-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-N-[(1R,2S)-2-fluorocyclopropyl]-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxamide

C31H31FN8O3 — CID 122630880

IUPAC6-[[1-(5-ethyl-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-N-[(1R,2S)-2-fluorocyclopropyl]-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxamide
SMILESCCc1ccc(-n2cccc(Nc3cc(N(C)Cc4ccc(OC)cc4)c4ncc(C(=O)N[C@@H]5C[C@@H]5F)n4n3)c2=O)nc1
InChIInChI=1S/C31H31FN8O3/c1-4-19-9-12-28(33-16-19)39-13-5-6-23(31(39)42)35-27-15-25(38(2)18-20-7-10-21(43-3)11-8-20)29-34-17-26(40(29)37-27)30(41)36-24-14-22(24)32/h5-13,15-17,22,24H,4,14,18H2,1-3H3,(H,35,37)(H,36,41)/t22-,24+/m0/s1
InChIKeyXTVMGEDUFBCIQE-LADGPHEKSA-N
MW582.64 g/mol
LogP4.07
Rot. Bonds10

About 6-[[1-(5-ethyl-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-N-[(1R,2S)-2-fluorocyclopropyl]-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxamide

6-[[1-(5-ethyl-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-N-[(1R,2S)-2-fluorocyclopropyl]-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 122630880) has the molecular formula C31H31FN8O3 and a molecular weight of 582.64 g/mol. Its IUPAC name is 6-[[1-(5-ethyl-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-N-[(1R,2S)-2-fluorocyclopropyl]-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-[[1-(5-ethyl-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-N-[(1R,2S)-2-fluorocyclopropyl]-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxamide
PubChem CID122630880
Molecular FormulaC31H31FN8O3
Molecular Weight582.64 g/mol
Exact Mass582.25
IUPAC Name6-[[1-(5-ethyl-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-N-[(1R,2S)-2-fluorocyclopropyl]-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxamide
SMILESCCc1ccc(-n2cccc(Nc3cc(N(C)Cc4ccc(OC)cc4)c4ncc(C(=O)N[C@@H]5C[C@@H]5F)n4n3)c2=O)nc1
InChIInChI=1S/C31H31FN8O3/c1-4-19-9-12-28(33-16-19)39-13-5-6-23(31(39)42)35-27-15-25(38(2)18-20-7-10-21(43-3)11-8-20)29-34-17-26(40(29)37-27)30(41)36-24-14-22(24)32/h5-13,15-17,22,24H,4,14,18H2,1-3H3,(H,35,37)(H,36,41)/t22-,24+/m0/s1
InChIKeyXTVMGEDUFBCIQE-LADGPHEKSA-N
XLogP4.07
TPSA118.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.64
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[1-(5-ethyl-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-N-[(1R,2S)-2-fluorocyclopropyl]-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of 6-[[1-(5-ethyl-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-N-[(1R,2S)-2-fluorocyclopropyl]-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxamide (CID 122630880) is 6-[[1-(5-ethyl-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-N-[(1R,2S)-2-fluorocyclopropyl]-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for 6-[[1-(5-ethyl-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-N-[(1R,2S)-2-fluorocyclopropyl]-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for 6-[[1-(5-ethyl-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-N-[(1R,2S)-2-fluorocyclopropyl]-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxamide is CCc1ccc(-n2cccc(Nc3cc(N(C)Cc4ccc(OC)cc4)c4ncc(C(=O)N[C@@H]5C[C@@H]5F)n4n3)c2=O)nc1.
What is the InChIKey of 6-[[1-(5-ethyl-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-N-[(1R,2S)-2-fluorocyclopropyl]-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is XTVMGEDUFBCIQE-LADGPHEKSA-N. The full InChI is InChI=1S/C31H31FN8O3/c1-4-19-9-12-28(33-16-19)39-13-5-6-23(31(39)42)35-27-15-25(38(2)18-20-7-10-21(43-3)11-8-20)29-34-17-26(40(29)37-27)30(41)36-24-14-22(24)32/h5-13,15-17,22,24H,4,14,18H2,1-3H3,(H,35,37)(H,36,41)/t22-,24+/m0/s1.
What are the key properties of 6-[[1-(5-ethyl-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-N-[(1R,2S)-2-fluorocyclopropyl]-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxamide?
6-[[1-(5-ethyl-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-N-[(1R,2S)-2-fluorocyclopropyl]-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 582.64 g/mol, XLogP of 4.07, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-(5-ethyl-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-N-[(1R,2S)-2-fluorocyclopropyl]-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 122630880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).