tert-butyl 2-[4-[[5-[[(2R)-3-acetyloxy-2-fluoro-3-methylbutyl]carbamoyl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclohexyl]acetate;methyl 2-[4-[[5-[[(2R)-3-acetyloxy-2-fluoro-3-methylbutyl]carbamoyl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclohexyl]acetate

C63H76F2N12O10 — CID 158639229

IUPACtert-butyl 2-[4-[[5-[[(2R)-3-acetyloxy-2-fluoro-3-methylbutyl]carbamoyl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclohexyl]acetate;methyl 2-[4-[[5-[[(2R)-3-acetyloxy-2-fluoro-3-methylbutyl]carbamoyl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclohexyl]acetate
SMILESCC(=O)OC(C)(C)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CCC(CC(=O)OC(C)(C)C)CC1.COC(=O)CC1CCC(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NC[C@@H](F)C(C)(C)OC(C)=O)CC1
InChIInChI=1S/C33H41FN6O5.C30H35FN6O5/c1-20(41)44-33(5,6)29(34)19-37-31(43)25-18-36-27(28-12-11-24-13-22(16-35)17-38-40(24)28)15-26(25)39-23-9-7-21(8-10-23)14-30(42)45-32(2,3)4;1-18(38)42-30(2,3)27(31)17-34-29(40)23-16-33-25(26-10-9-22-11-20(14-32)15-35-37(22)26)13-24(23)36-21-7-5-19(6-8-21)12-28(39)41-4/h11-13,15,17-18,21,23,29H,7-10,14,19H2,1-6H3,(H,36,39)(H,37,43);9-11,13,15-16,19,21,27H,5-8,12,17H2,1-4H3,(H,33,36)(H,34,40)/t21?,23?,29-;19?,21?,27-/m11/s1
InChIKeyIADWRIYBEPYWMM-CWWBMMIRSA-N
MW1199.37 g/mol
LogP9.59
Rot. Bonds20

About tert-butyl 2-[4-[[5-[[(2R)-3-acetyloxy-2-fluoro-3-methylbutyl]carbamoyl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclohexyl]acetate;methyl 2-[4-[[5-[[(2R)-3-acetyloxy-2-fluoro-3-methylbutyl]carbamoyl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclohexyl]acetate

tert-butyl 2-[4-[[5-[[(2R)-3-acetyloxy-2-fluoro-3-methylbutyl]carbamoyl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclohexyl]acetate;methyl 2-[4-[[5-[[(2R)-3-acetyloxy-2-fluoro-3-methylbutyl]carbamoyl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclohexyl]acetate (PubChem CID 158639229) has the molecular formula C63H76F2N12O10 and a molecular weight of 1199.37 g/mol. Its IUPAC name is tert-butyl 2-[4-[[5-[[(2R)-3-acetyloxy-2-fluoro-3-methylbutyl]carbamoyl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclohexyl]acetate;methyl 2-[4-[[5-[[(2R)-3-acetyloxy-2-fluoro-3-methylbutyl]carbamoyl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclohexyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[5-[[(2R)-3-acetyloxy-2-fluoro-3-methylbutyl]carbamoyl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclohexyl]acetate;methyl 2-[4-[[5-[[(2R)-3-acetyloxy-2-fluoro-3-methylbutyl]carbamoyl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclohexyl]acetate
PubChem CID158639229
Molecular FormulaC63H76F2N12O10
Molecular Weight1199.37 g/mol
Exact Mass1198.58
IUPAC Nametert-butyl 2-[4-[[5-[[(2R)-3-acetyloxy-2-fluoro-3-methylbutyl]carbamoyl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclohexyl]acetate;methyl 2-[4-[[5-[[(2R)-3-acetyloxy-2-fluoro-3-methylbutyl]carbamoyl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclohexyl]acetate
SMILESCC(=O)OC(C)(C)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CCC(CC(=O)OC(C)(C)C)CC1.COC(=O)CC1CCC(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NC[C@@H](F)C(C)(C)OC(C)=O)CC1
InChIInChI=1S/C33H41FN6O5.C30H35FN6O5/c1-20(41)44-33(5,6)29(34)19-37-31(43)25-18-36-27(28-12-11-24-13-22(16-35)17-38-40(24)28)15-26(25)39-23-9-7-21(8-10-23)14-30(42)45-32(2,3)4;1-18(38)42-30(2,3)27(31)17-34-29(40)23-16-33-25(26-10-9-22-11-20(14-32)15-35-37(22)26)13-24(23)36-21-7-5-19(6-8-21)12-28(39)41-4/h11-13,15,17-18,21,23,29H,7-10,14,19H2,1-6H3,(H,36,39)(H,37,43);9-11,13,15-16,19,21,27H,5-8,12,17H2,1-4H3,(H,33,36)(H,34,40)/t21?,23?,29-;19?,21?,27-/m11/s1
InChIKeyIADWRIYBEPYWMM-CWWBMMIRSA-N
XLogP9.59
TPSA295.42 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds20
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001199.37
LogP ≤ 59.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl 2-[4-[[5-[[(2R)-3-acetyloxy-2-fluoro-3-methylbutyl]carbamoyl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclohexyl]acetate;methyl 2-[4-[[5-[[(2R)-3-acetyloxy-2-fluoro-3-methylbutyl]carbamoyl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclohexyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(R)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-((4-(2-oxooxazolidin-3-yl)bicyclo[2.2.2]octan-1-yl)amino)nicotinamide
CID 135307779
(R)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-((4-hydroxybicyclo[2.2.2]octan-1-yl)amino)nicotinamide
CID 135307795
(R)-4-((2-(3-cyano-pyrrolo[1,2-b]pyridazin-7-yl)-5-((2-fluoro-3-hydroxy-3-methylbutyl) carbamoyl)pyridin-4-yl)amino)bicyclo[2.2.2] octan-1-yl acetate
CID 135307856
(R)-4-((4-cyanophenyl) amino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)nicotinamide
CID 135307935
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-((6,7-dihydro-5H-cyclopenta[c] pyridin-6-yl)amino)-N-((R)-2-fluoro-3-hydroxy-3-methylbutyl)nicotinamide
CID 135308073
(R)-4-(2-oxaspiro[3.5] nonan-7-ylamino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methyl-butyl)nicotinamide
CID 138703372
6-(3-cyanopyrrolo[1,2-b] pyridazin-7-yl)-N-((R)-2-fluoro-3-hydroxy-3-methylbutyl)-4-((1-((R)-tetrahydrofuran-3-yl)-1H-pyrazol-4-yl)amino) nicotinamide
CID 138703418
(R)-4-(6-(3-cyano-pyrrolo[1,2-b]pyridazin-7-yl)-4-(((1r,4R)-4-((methoxycarbonyl) amino)cyclohexyl) amino)nicotinamido)-3-fluoro-2-methylbutan-2-yl acetate
CID 138703438
(R)-6-(3-cyanopyrrolo[1,2-b] pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-((4-(isobutyramidomethyl) phenyl)amino) nicotinamide
CID 138703464
6-(3-cyanopyrrolo[1,2-b] pyridazin-7-yl)-N-((R)-2-fluoro-3-hydroxy-3-methylbutyl)-4-(((5R,8r)-2-oxo-1-azaspiro[4.5] decan-8-yl)amino) nicotinamide
CID 138703471
(R)-methyl 3-((2-(3-cyano-pyrrolo[1,2-b]pyridazin-7-yl)-5-(((R)-2-fluoro-3-hydroxy-3-methylbutyl) carbamoyl)pyridin-4-yl)amino)pyrrolidine-1-carboxylate
CID 138703476
6-(3-cyanopyrrolo[1,2-b] pyridazin-7-yl)-4-((2,2-dimethyltetrahydro-2H-pyran-4-yl)amino)-N-((R)-2-fluoro-3-hydroxy-3-methylbutyl) nicotinamide
CID 138703495

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[5-[[(2R)-3-acetyloxy-2-fluoro-3-methylbutyl]carbamoyl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclohexyl]acetate;methyl 2-[4-[[5-[[(2R)-3-acetyloxy-2-fluoro-3-methylbutyl]carbamoyl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclohexyl]acetate?
The IUPAC name of tert-butyl 2-[4-[[5-[[(2R)-3-acetyloxy-2-fluoro-3-methylbutyl]carbamoyl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclohexyl]acetate;methyl 2-[4-[[5-[[(2R)-3-acetyloxy-2-fluoro-3-methylbutyl]carbamoyl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclohexyl]acetate (CID 158639229) is tert-butyl 2-[4-[[5-[[(2R)-3-acetyloxy-2-fluoro-3-methylbutyl]carbamoyl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclohexyl]acetate;methyl 2-[4-[[5-[[(2R)-3-acetyloxy-2-fluoro-3-methylbutyl]carbamoyl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclohexyl]acetate.
What is the SMILES notation for tert-butyl 2-[4-[[5-[[(2R)-3-acetyloxy-2-fluoro-3-methylbutyl]carbamoyl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclohexyl]acetate;methyl 2-[4-[[5-[[(2R)-3-acetyloxy-2-fluoro-3-methylbutyl]carbamoyl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclohexyl]acetate?
The canonical SMILES for tert-butyl 2-[4-[[5-[[(2R)-3-acetyloxy-2-fluoro-3-methylbutyl]carbamoyl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclohexyl]acetate;methyl 2-[4-[[5-[[(2R)-3-acetyloxy-2-fluoro-3-methylbutyl]carbamoyl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclohexyl]acetate is CC(=O)OC(C)(C)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CCC(CC(=O)OC(C)(C)C)CC1.COC(=O)CC1CCC(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NC[C@@H](F)C(C)(C)OC(C)=O)CC1.
What is the InChIKey of tert-butyl 2-[4-[[5-[[(2R)-3-acetyloxy-2-fluoro-3-methylbutyl]carbamoyl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclohexyl]acetate;methyl 2-[4-[[5-[[(2R)-3-acetyloxy-2-fluoro-3-methylbutyl]carbamoyl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclohexyl]acetate?
The InChIKey is IADWRIYBEPYWMM-CWWBMMIRSA-N. The full InChI is InChI=1S/C33H41FN6O5.C30H35FN6O5/c1-20(41)44-33(5,6)29(34)19-37-31(43)25-18-36-27(28-12-11-24-13-22(16-35)17-38-40(24)28)15-26(25)39-23-9-7-21(8-10-23)14-30(42)45-32(2,3)4;1-18(38)42-30(2,3)27(31)17-34-29(40)23-16-33-25(26-10-9-22-11-20(14-32)15-35-37(22)26)13-24(23)36-21-7-5-19(6-8-21)12-28(39)41-4/h11-13,15,17-18,21,23,29H,7-10,14,19H2,1-6H3,(H,36,39)(H,37,43);9-11,13,15-16,19,21,27H,5-8,12,17H2,1-4H3,(H,33,36)(H,34,40)/t21?,23?,29-;19?,21?,27-/m11/s1.
What are the key properties of tert-butyl 2-[4-[[5-[[(2R)-3-acetyloxy-2-fluoro-3-methylbutyl]carbamoyl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclohexyl]acetate;methyl 2-[4-[[5-[[(2R)-3-acetyloxy-2-fluoro-3-methylbutyl]carbamoyl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclohexyl]acetate?
tert-butyl 2-[4-[[5-[[(2R)-3-acetyloxy-2-fluoro-3-methylbutyl]carbamoyl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclohexyl]acetate;methyl 2-[4-[[5-[[(2R)-3-acetyloxy-2-fluoro-3-methylbutyl]carbamoyl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclohexyl]acetate has a molecular weight of 1199.37 g/mol, XLogP of 9.59, 20 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[5-[[(2R)-3-acetyloxy-2-fluoro-3-methylbutyl]carbamoyl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclohexyl]acetate;methyl 2-[4-[[5-[[(2R)-3-acetyloxy-2-fluoro-3-methylbutyl]carbamoyl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclohexyl]acetate is sourced from PubChem (CID 158639229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).