ethyl 6-[3-[[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]amino]-2-oxo-1-pyridinyl]pyridine-3-carboxylate

C32H31FN8O5 — CID 118155389

IUPACethyl 6-[3-[[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]amino]-2-oxo-1-pyridinyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(-n2cccc(Nc3cc(N(C)Cc4ccc(OC)cc4)c4ncc(C(=O)N[C@@H]5C[C@@H]5F)n4n3)c2=O)nc1
InChIInChI=1S/C32H31FN8O5/c1-4-46-32(44)20-9-12-28(34-16-20)40-13-5-6-23(31(40)43)36-27-15-25(39(2)18-19-7-10-21(45-3)11-8-19)29-35-17-26(41(29)38-27)30(42)37-24-14-22(24)33/h5-13,15-17,22,24H,4,14,18H2,1-3H3,(H,36,38)(H,37,42)/t22-,24+/m0/s1
InChIKeyJTDYGXGSPDBJTF-LADGPHEKSA-N
MW626.65 g/mol
LogP3.68
Rot. Bonds11

About ethyl 6-[3-[[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]amino]-2-oxo-1-pyridinyl]pyridine-3-carboxylate

ethyl 6-[3-[[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]amino]-2-oxo-1-pyridinyl]pyridine-3-carboxylate (PubChem CID 118155389) has the molecular formula C32H31FN8O5 and a molecular weight of 626.65 g/mol. Its IUPAC name is ethyl 6-[3-[[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]amino]-2-oxo-1-pyridinyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[3-[[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]amino]-2-oxo-1-pyridinyl]pyridine-3-carboxylate
PubChem CID118155389
Molecular FormulaC32H31FN8O5
Molecular Weight626.65 g/mol
Exact Mass626.24
IUPAC Nameethyl 6-[3-[[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]amino]-2-oxo-1-pyridinyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(-n2cccc(Nc3cc(N(C)Cc4ccc(OC)cc4)c4ncc(C(=O)N[C@@H]5C[C@@H]5F)n4n3)c2=O)nc1
InChIInChI=1S/C32H31FN8O5/c1-4-46-32(44)20-9-12-28(34-16-20)40-13-5-6-23(31(40)43)36-27-15-25(39(2)18-19-7-10-21(45-3)11-8-19)29-35-17-26(41(29)38-27)30(42)37-24-14-22(24)33/h5-13,15-17,22,24H,4,14,18H2,1-3H3,(H,36,38)(H,37,42)/t22-,24+/m0/s1
InChIKeyJTDYGXGSPDBJTF-LADGPHEKSA-N
XLogP3.68
TPSA144.98 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.65
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze ethyl 6-[3-[[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]amino]-2-oxo-1-pyridinyl]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[3-[[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]amino]-2-oxo-1-pyridinyl]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[3-[[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]amino]-2-oxo-1-pyridinyl]pyridine-3-carboxylate (CID 118155389) is ethyl 6-[3-[[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]amino]-2-oxo-1-pyridinyl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[3-[[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]amino]-2-oxo-1-pyridinyl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[3-[[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]amino]-2-oxo-1-pyridinyl]pyridine-3-carboxylate is CCOC(=O)c1ccc(-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 ethyl 6-[3-[[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]amino]-2-oxo-1-pyridinyl]pyridine-3-carboxylate?
The InChIKey is JTDYGXGSPDBJTF-LADGPHEKSA-N. The full InChI is InChI=1S/C32H31FN8O5/c1-4-46-32(44)20-9-12-28(34-16-20)40-13-5-6-23(31(40)43)36-27-15-25(39(2)18-19-7-10-21(45-3)11-8-19)29-35-17-26(41(29)38-27)30(42)37-24-14-22(24)33/h5-13,15-17,22,24H,4,14,18H2,1-3H3,(H,36,38)(H,37,42)/t22-,24+/m0/s1.
What are the key properties of ethyl 6-[3-[[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]amino]-2-oxo-1-pyridinyl]pyridine-3-carboxylate?
ethyl 6-[3-[[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]amino]-2-oxo-1-pyridinyl]pyridine-3-carboxylate has a molecular weight of 626.65 g/mol, XLogP of 3.68, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[3-[[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]amino]-2-oxo-1-pyridinyl]pyridine-3-carboxylate is sourced from PubChem (CID 118155389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).