tert-butyl 4-[8-cyclopropyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate;tert-butyl 3,3-dimethylpiperazine-1-carboxylate;8-cyclopropyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carboxylic acid;molecular hydrogen

C54H68F2N10O7 — CID 158016358

IUPACtert-butyl 4-[8-cyclopropyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate;tert-butyl 3,3-dimethylpiperazine-1-carboxylate;8-cyclopropyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carboxylic acid;molecular hydrogen
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2cn3nc(-c4ccc(F)cc4)cc(C4CC4)c3n2)C(C)(C)C1.CC1(C)CN(C(=O)OC(C)(C)C)CCN1.O=C(O)c1cn2nc(-c3ccc(F)cc3)cc(C3CC3)c2n1.[H][H]
InChIInChI=1S/C27H32FN5O3.C16H12FN3O2.C11H22N2O2.H2/c1-26(2,3)36-25(35)31-12-13-32(27(4,5)16-31)24(34)22-15-33-23(29-22)20(17-6-7-17)14-21(30-33)18-8-10-19(28)11-9-18;17-11-5-3-10(4-6-11)13-7-12(9-1-2-9)15-18-14(16(21)22)8-20(15)19-13;1-10(2,3)15-9(14)13-7-6-12-11(4,5)8-13;/h8-11,14-15,17H,6-7,12-13,16H2,1-5H3;3-9H,1-2H2,(H,21,22);12H,6-8H2,1-5H3;1H
InChIKeyFFNBATGEUGDROE-UHFFFAOYSA-N
MW1007.20 g/mol
LogP9.85
Rot. Bonds6

About tert-butyl 4-[8-cyclopropyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate;tert-butyl 3,3-dimethylpiperazine-1-carboxylate;8-cyclopropyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carboxylic acid;molecular hydrogen

tert-butyl 4-[8-cyclopropyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate;tert-butyl 3,3-dimethylpiperazine-1-carboxylate;8-cyclopropyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carboxylic acid;molecular hydrogen (PubChem CID 158016358) has the molecular formula C54H68F2N10O7 and a molecular weight of 1007.20 g/mol. Its IUPAC name is tert-butyl 4-[8-cyclopropyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate;tert-butyl 3,3-dimethylpiperazine-1-carboxylate;8-cyclopropyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carboxylic acid;molecular hydrogen.

Molecular Properties

Compound Nametert-butyl 4-[8-cyclopropyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate;tert-butyl 3,3-dimethylpiperazine-1-carboxylate;8-cyclopropyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carboxylic acid;molecular hydrogen
PubChem CID158016358
Molecular FormulaC54H68F2N10O7
Molecular Weight1007.20 g/mol
Exact Mass1006.52
IUPAC Nametert-butyl 4-[8-cyclopropyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate;tert-butyl 3,3-dimethylpiperazine-1-carboxylate;8-cyclopropyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carboxylic acid;molecular hydrogen
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2cn3nc(-c4ccc(F)cc4)cc(C4CC4)c3n2)C(C)(C)C1.CC1(C)CN(C(=O)OC(C)(C)C)CCN1.O=C(O)c1cn2nc(-c3ccc(F)cc3)cc(C3CC3)c2n1.[H][H]
InChIInChI=1S/C27H32FN5O3.C16H12FN3O2.C11H22N2O2.H2/c1-26(2,3)36-25(35)31-12-13-32(27(4,5)16-31)24(34)22-15-33-23(29-22)20(17-6-7-17)14-21(30-33)18-8-10-19(28)11-9-18;17-11-5-3-10(4-6-11)13-7-12(9-1-2-9)15-18-14(16(21)22)8-20(15)19-13;1-10(2,3)15-9(14)13-7-6-12-11(4,5)8-13;/h8-11,14-15,17H,6-7,12-13,16H2,1-5H3;3-9H,1-2H2,(H,21,22);12H,6-8H2,1-5H3;1H
InChIKeyFFNBATGEUGDROE-UHFFFAOYSA-N
XLogP9.85
TPSA189.10 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001007.20
LogP ≤ 59.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze tert-butyl 4-[8-cyclopropyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate;tert-butyl 3,3-dimethylpiperazine-1-carboxylate;8-cyclopropyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carboxylic acid;molecular hydrogen with MolForge

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Related Compounds

4-[4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-(methoxymethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-oxobutanamide
CID 155567301
tert-butyl 4-[[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]piperidine-1-carboxylate
CID 66684623
tert-butyl 4-[[6-[(2R,4S)-4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]piperidine-1-carboxylate
CID 66684929
tert-butyl 4-[[6-[(4S)-4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]piperidine-1-carboxylate
CID 68090759
Tert-butyl 4-[[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]piperidine-1-carboxylate
CID 77178078
Tert-butyl 4-[[6-[4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]piperidine-1-carboxylate
CID 77178139
8-[6-(4-Fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 117977952
Tert-butyl 4-[8-cyclopropyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate
CID 117991052
tert-butyl N-[1-[(2S)-4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carbonyl]cyclohexyl]carbamate
CID 117991076
tert-butyl N-[1-[(2S)-4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carbonyl]cyclopropyl]carbamate
CID 117991082
4-[6-(4-Fluorophenyl)-8-pyridin-3-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-2-one
CID 117991102
4-[6-(4-Fluorophenyl)-8-pyridin-4-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-2-one
CID 117991106

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[8-cyclopropyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate;tert-butyl 3,3-dimethylpiperazine-1-carboxylate;8-cyclopropyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carboxylic acid;molecular hydrogen?
The IUPAC name of tert-butyl 4-[8-cyclopropyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate;tert-butyl 3,3-dimethylpiperazine-1-carboxylate;8-cyclopropyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carboxylic acid;molecular hydrogen (CID 158016358) is tert-butyl 4-[8-cyclopropyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate;tert-butyl 3,3-dimethylpiperazine-1-carboxylate;8-cyclopropyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carboxylic acid;molecular hydrogen.
What is the SMILES notation for tert-butyl 4-[8-cyclopropyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate;tert-butyl 3,3-dimethylpiperazine-1-carboxylate;8-cyclopropyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carboxylic acid;molecular hydrogen?
The canonical SMILES for tert-butyl 4-[8-cyclopropyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate;tert-butyl 3,3-dimethylpiperazine-1-carboxylate;8-cyclopropyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carboxylic acid;molecular hydrogen is CC(C)(C)OC(=O)N1CCN(C(=O)c2cn3nc(-c4ccc(F)cc4)cc(C4CC4)c3n2)C(C)(C)C1.CC1(C)CN(C(=O)OC(C)(C)C)CCN1.O=C(O)c1cn2nc(-c3ccc(F)cc3)cc(C3CC3)c2n1.[H][H].
What is the InChIKey of tert-butyl 4-[8-cyclopropyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate;tert-butyl 3,3-dimethylpiperazine-1-carboxylate;8-cyclopropyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carboxylic acid;molecular hydrogen?
The InChIKey is FFNBATGEUGDROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN5O3.C16H12FN3O2.C11H22N2O2.H2/c1-26(2,3)36-25(35)31-12-13-32(27(4,5)16-31)24(34)22-15-33-23(29-22)20(17-6-7-17)14-21(30-33)18-8-10-19(28)11-9-18;17-11-5-3-10(4-6-11)13-7-12(9-1-2-9)15-18-14(16(21)22)8-20(15)19-13;1-10(2,3)15-9(14)13-7-6-12-11(4,5)8-13;/h8-11,14-15,17H,6-7,12-13,16H2,1-5H3;3-9H,1-2H2,(H,21,22);12H,6-8H2,1-5H3;1H.
What are the key properties of tert-butyl 4-[8-cyclopropyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate;tert-butyl 3,3-dimethylpiperazine-1-carboxylate;8-cyclopropyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carboxylic acid;molecular hydrogen?
tert-butyl 4-[8-cyclopropyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate;tert-butyl 3,3-dimethylpiperazine-1-carboxylate;8-cyclopropyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carboxylic acid;molecular hydrogen has a molecular weight of 1007.20 g/mol, XLogP of 9.85, 6 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[8-cyclopropyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate;tert-butyl 3,3-dimethylpiperazine-1-carboxylate;8-cyclopropyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carboxylic acid;molecular hydrogen is sourced from PubChem (CID 158016358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).