2,2-dimethylpropyl (2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate;1-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperidine-2-carboxamide;3-[1-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperidin-4-yl]-5-phenyl-1H-imidazol-2-one;phenyl (2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate

C99H87F16N21O10 — CID 157288169

IUPAC2,2-dimethylpropyl (2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate;1-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperidine-2-carboxamide;3-[1-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperidin-4-yl]-5-phenyl-1H-imidazol-2-one;phenyl (2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)c2cn3nc(-c4ccc(F)cc4)cc(C(F)(F)F)c3n2)CCN1C(=O)OCC(C)(C)C.C[C@H]1CN(C(=O)c2cn3nc(-c4ccc(F)cc4)cc(C(F)(F)F)c3n2)CCN1C(=O)Oc1ccccc1.NC(=O)C1CCCCN1C(=O)c1cn2nc(-c3ccc(F)cc3)cc(C(F)(F)F)c2n1.O=C(c1cn2nc(-c3ccc(F)cc3)cc(C(F)(F)F)c2n1)N1CCC(n2cc(-c3ccccc3)[nH]c2=O)CC1
InChIInChI=1S/C28H22F4N6O2.C26H21F4N5O3.C25H27F4N5O3.C20H17F4N5O2/c29-19-8-6-18(7-9-19)22-14-21(28(30,31)32)25-33-24(16-38(25)35-22)26(39)36-12-10-20(11-13-36)37-15-23(34-27(37)40)17-4-2-1-3-5-17;1-16-14-33(11-12-34(16)25(37)38-19-5-3-2-4-6-19)24(36)22-15-35-23(31-22)20(26(28,29)30)13-21(32-35)17-7-9-18(27)10-8-17;1-15-12-32(9-10-33(15)23(36)37-14-24(2,3)4)22(35)20-13-34-21(30-20)18(25(27,28)29)11-19(31-34)16-5-7-17(26)8-6-16;21-12-6-4-11(5-7-12)14-9-13(20(22,23)24)18-26-15(10-29(18)27-14)19(31)28-8-2-1-3-16(28)17(25)30/h1-9,14-16,20H,10-13H2,(H,34,40);2-10,13,15-16H,11-12,14H2,1H3;5-8,11,13,15H,9-10,12,14H2,1-4H3;4-7,9-10,16H,1-3,8H2,(H2,25,30)/t;16-;15-;/m.00./s1
InChIKeyBAMHBIAABMNOEI-UHWGNNKCSA-N
MW2034.89 g/mol
LogP18.01
Rot. Bonds13

About 2,2-dimethylpropyl (2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate;1-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperidine-2-carboxamide;3-[1-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperidin-4-yl]-5-phenyl-1H-imidazol-2-one;phenyl (2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate

2,2-dimethylpropyl (2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate;1-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperidine-2-carboxamide;3-[1-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperidin-4-yl]-5-phenyl-1H-imidazol-2-one;phenyl (2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate (PubChem CID 157288169) has the molecular formula C99H87F16N21O10 and a molecular weight of 2034.89 g/mol. Its IUPAC name is 2,2-dimethylpropyl (2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate;1-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperidine-2-carboxamide;3-[1-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperidin-4-yl]-5-phenyl-1H-imidazol-2-one;phenyl (2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropyl (2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate;1-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperidine-2-carboxamide;3-[1-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperidin-4-yl]-5-phenyl-1H-imidazol-2-one;phenyl (2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate
PubChem CID157288169
Molecular FormulaC99H87F16N21O10
Molecular Weight2034.89 g/mol
Exact Mass2033.67
IUPAC Name2,2-dimethylpropyl (2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate;1-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperidine-2-carboxamide;3-[1-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperidin-4-yl]-5-phenyl-1H-imidazol-2-one;phenyl (2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)c2cn3nc(-c4ccc(F)cc4)cc(C(F)(F)F)c3n2)CCN1C(=O)OCC(C)(C)C.C[C@H]1CN(C(=O)c2cn3nc(-c4ccc(F)cc4)cc(C(F)(F)F)c3n2)CCN1C(=O)Oc1ccccc1.NC(=O)C1CCCCN1C(=O)c1cn2nc(-c3ccc(F)cc3)cc(C(F)(F)F)c2n1.O=C(c1cn2nc(-c3ccc(F)cc3)cc(C(F)(F)F)c2n1)N1CCC(n2cc(-c3ccccc3)[nH]c2=O)CC1
InChIInChI=1S/C28H22F4N6O2.C26H21F4N5O3.C25H27F4N5O3.C20H17F4N5O2/c29-19-8-6-18(7-9-19)22-14-21(28(30,31)32)25-33-24(16-38(25)35-22)26(39)36-12-10-20(11-13-36)37-15-23(34-27(37)40)17-4-2-1-3-5-17;1-16-14-33(11-12-34(16)25(37)38-19-5-3-2-4-6-19)24(36)22-15-35-23(31-22)20(26(28,29)30)13-21(32-35)17-7-9-18(27)10-8-17;1-15-12-32(9-10-33(15)23(36)37-14-24(2,3)4)22(35)20-13-34-21(30-20)18(25(27,28)29)11-19(31-34)16-5-7-17(26)8-6-16;21-12-6-4-11(5-7-12)14-9-13(20(22,23)24)18-26-15(10-29(18)27-14)19(31)28-8-2-1-3-16(28)17(25)30/h1-9,14-16,20H,10-13H2,(H,34,40);2-10,13,15-16H,11-12,14H2,1H3;5-8,11,13,15H,9-10,12,14H2,1-4H3;4-7,9-10,16H,1-3,8H2,(H2,25,30)/t;16-;15-;/m.00./s1
InChIKeyBAMHBIAABMNOEI-UHWGNNKCSA-N
XLogP18.01
TPSA341.96 Ų
H-Bond Donors2
H-Bond Acceptors23
Rotatable Bonds13
Heavy Atoms146
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002034.89
LogP ≤ 518.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1023

Analyze 2,2-dimethylpropyl (2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate;1-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperidine-2-carboxamide;3-[1-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperidin-4-yl]-5-phenyl-1H-imidazol-2-one;phenyl (2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl (2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate;1-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperidine-2-carboxamide;3-[1-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperidin-4-yl]-5-phenyl-1H-imidazol-2-one;phenyl (2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of 2,2-dimethylpropyl (2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate;1-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperidine-2-carboxamide;3-[1-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperidin-4-yl]-5-phenyl-1H-imidazol-2-one;phenyl (2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate (CID 157288169) is 2,2-dimethylpropyl (2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate;1-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperidine-2-carboxamide;3-[1-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperidin-4-yl]-5-phenyl-1H-imidazol-2-one;phenyl (2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for 2,2-dimethylpropyl (2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate;1-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperidine-2-carboxamide;3-[1-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperidin-4-yl]-5-phenyl-1H-imidazol-2-one;phenyl (2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for 2,2-dimethylpropyl (2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate;1-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperidine-2-carboxamide;3-[1-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperidin-4-yl]-5-phenyl-1H-imidazol-2-one;phenyl (2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate is C[C@H]1CN(C(=O)c2cn3nc(-c4ccc(F)cc4)cc(C(F)(F)F)c3n2)CCN1C(=O)OCC(C)(C)C.C[C@H]1CN(C(=O)c2cn3nc(-c4ccc(F)cc4)cc(C(F)(F)F)c3n2)CCN1C(=O)Oc1ccccc1.NC(=O)C1CCCCN1C(=O)c1cn2nc(-c3ccc(F)cc3)cc(C(F)(F)F)c2n1.O=C(c1cn2nc(-c3ccc(F)cc3)cc(C(F)(F)F)c2n1)N1CCC(n2cc(-c3ccccc3)[nH]c2=O)CC1.
What is the InChIKey of 2,2-dimethylpropyl (2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate;1-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperidine-2-carboxamide;3-[1-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperidin-4-yl]-5-phenyl-1H-imidazol-2-one;phenyl (2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is BAMHBIAABMNOEI-UHWGNNKCSA-N. The full InChI is InChI=1S/C28H22F4N6O2.C26H21F4N5O3.C25H27F4N5O3.C20H17F4N5O2/c29-19-8-6-18(7-9-19)22-14-21(28(30,31)32)25-33-24(16-38(25)35-22)26(39)36-12-10-20(11-13-36)37-15-23(34-27(37)40)17-4-2-1-3-5-17;1-16-14-33(11-12-34(16)25(37)38-19-5-3-2-4-6-19)24(36)22-15-35-23(31-22)20(26(28,29)30)13-21(32-35)17-7-9-18(27)10-8-17;1-15-12-32(9-10-33(15)23(36)37-14-24(2,3)4)22(35)20-13-34-21(30-20)18(25(27,28)29)11-19(31-34)16-5-7-17(26)8-6-16;21-12-6-4-11(5-7-12)14-9-13(20(22,23)24)18-26-15(10-29(18)27-14)19(31)28-8-2-1-3-16(28)17(25)30/h1-9,14-16,20H,10-13H2,(H,34,40);2-10,13,15-16H,11-12,14H2,1H3;5-8,11,13,15H,9-10,12,14H2,1-4H3;4-7,9-10,16H,1-3,8H2,(H2,25,30)/t;16-;15-;/m.00./s1.
What are the key properties of 2,2-dimethylpropyl (2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate;1-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperidine-2-carboxamide;3-[1-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperidin-4-yl]-5-phenyl-1H-imidazol-2-one;phenyl (2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate?
2,2-dimethylpropyl (2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate;1-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperidine-2-carboxamide;3-[1-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperidin-4-yl]-5-phenyl-1H-imidazol-2-one;phenyl (2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 2034.89 g/mol, XLogP of 18.01, 13 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl (2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate;1-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperidine-2-carboxamide;3-[1-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]piperidin-4-yl]-5-phenyl-1H-imidazol-2-one;phenyl (2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 157288169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).