N-[(1R,2S)-2-fluorocyclopropyl]-6-[[1-(6-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide

C21H18F2N8O2 — CID 155563244

IUPACN-[(1R,2S)-2-fluorocyclopropyl]-6-[[1-(6-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide
SMILESCNc1cc(Nc2cccn(-c3cccc(F)n3)c2=O)nn2c(C(=O)N[C@@H]3C[C@@H]3F)cnc12
InChIInChI=1S/C21H18F2N8O2/c1-24-14-9-17(29-31-15(10-25-19(14)31)20(32)27-13-8-11(13)22)26-12-4-3-7-30(21(12)33)18-6-2-5-16(23)28-18/h2-7,9-11,13,24H,8H2,1H3,(H,26,29)(H,27,32)/t11-,13+/m0/s1
InChIKeyABIFQBDNCMZFBV-WCQYABFASA-N
MW452.43 g/mol
LogP2.04
Rot. Bonds6

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

N-[(1R,2S)-2-fluorocyclopropyl]-6-[[1-(6-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 155563244) has the molecular formula C21H18F2N8O2 and a molecular weight of 452.43 g/mol. Its IUPAC name is N-[(1R,2S)-2-fluorocyclopropyl]-6-[[1-(6-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[(1R,2S)-2-fluorocyclopropyl]-6-[[1-(6-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide
PubChem CID155563244
Molecular FormulaC21H18F2N8O2
Molecular Weight452.43 g/mol
Exact Mass452.15
IUPAC NameN-[(1R,2S)-2-fluorocyclopropyl]-6-[[1-(6-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide
SMILESCNc1cc(Nc2cccn(-c3cccc(F)n3)c2=O)nn2c(C(=O)N[C@@H]3C[C@@H]3F)cnc12
InChIInChI=1S/C21H18F2N8O2/c1-24-14-9-17(29-31-15(10-25-19(14)31)20(32)27-13-8-11(13)22)26-12-4-3-7-30(21(12)33)18-6-2-5-16(23)28-18/h2-7,9-11,13,24H,8H2,1H3,(H,26,29)(H,27,32)/t11-,13+/m0/s1
InChIKeyABIFQBDNCMZFBV-WCQYABFASA-N
XLogP2.04
TPSA118.24 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.43
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze N-[(1R,2S)-2-fluorocyclopropyl]-6-[[1-(6-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-fluorocyclopropyl]-6-[[1-(6-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of N-[(1R,2S)-2-fluorocyclopropyl]-6-[[1-(6-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide (CID 155563244) is N-[(1R,2S)-2-fluorocyclopropyl]-6-[[1-(6-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for N-[(1R,2S)-2-fluorocyclopropyl]-6-[[1-(6-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for N-[(1R,2S)-2-fluorocyclopropyl]-6-[[1-(6-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide is CNc1cc(Nc2cccn(-c3cccc(F)n3)c2=O)nn2c(C(=O)N[C@@H]3C[C@@H]3F)cnc12.
What is the InChIKey of N-[(1R,2S)-2-fluorocyclopropyl]-6-[[1-(6-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is ABIFQBDNCMZFBV-WCQYABFASA-N. The full InChI is InChI=1S/C21H18F2N8O2/c1-24-14-9-17(29-31-15(10-25-19(14)31)20(32)27-13-8-11(13)22)26-12-4-3-7-30(21(12)33)18-6-2-5-16(23)28-18/h2-7,9-11,13,24H,8H2,1H3,(H,26,29)(H,27,32)/t11-,13+/m0/s1.
What are the key properties of N-[(1R,2S)-2-fluorocyclopropyl]-6-[[1-(6-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide?
N-[(1R,2S)-2-fluorocyclopropyl]-6-[[1-(6-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 452.43 g/mol, XLogP of 2.04, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-fluorocyclopropyl]-6-[[1-(6-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 155563244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).