methyl 2-[4-[[5-[5-[(1S,5R)-8-acetamido-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-thiadiazol-2-yl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclohexyl]acetate

C33H37N9O3S — CID 165001504

IUPACmethyl 2-[4-[[5-[5-[(1S,5R)-8-acetamido-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-thiadiazol-2-yl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclohexyl]acetate
SMILESCOC(=O)CC1CCC(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2-c2nnc(N3C[C@H]4CC[C@@H](C3)C4NC(C)=O)s2)CC1
InChIInChI=1S/C33H37N9O3S/c1-19(43)37-31-22-5-6-23(31)18-41(17-22)33-40-39-32(46-33)26-16-35-28(29-10-9-25-11-21(14-34)15-36-42(25)29)13-27(26)38-24-7-3-20(4-8-24)12-30(44)45-2/h9-11,13,15-16,20,22-24,31H,3-8,12,17-18H2,1-2H3,(H,35,38)(H,37,43)/t20?,22-,23+,24?,31?
InChIKeyIHWIPDYWPYMYIS-XSBNPPNMSA-N
MW639.79 g/mol
LogP4.67
Rot. Bonds8

About methyl 2-[4-[[5-[5-[(1S,5R)-8-acetamido-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-thiadiazol-2-yl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclohexyl]acetate

methyl 2-[4-[[5-[5-[(1S,5R)-8-acetamido-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-thiadiazol-2-yl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclohexyl]acetate (PubChem CID 165001504) has the molecular formula C33H37N9O3S and a molecular weight of 639.79 g/mol. Its IUPAC name is methyl 2-[4-[[5-[5-[(1S,5R)-8-acetamido-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-thiadiazol-2-yl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclohexyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[5-[5-[(1S,5R)-8-acetamido-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-thiadiazol-2-yl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclohexyl]acetate
PubChem CID165001504
Molecular FormulaC33H37N9O3S
Molecular Weight639.79 g/mol
Exact Mass639.27
IUPAC Namemethyl 2-[4-[[5-[5-[(1S,5R)-8-acetamido-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-thiadiazol-2-yl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclohexyl]acetate
SMILESCOC(=O)CC1CCC(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2-c2nnc(N3C[C@H]4CC[C@@H](C3)C4NC(C)=O)s2)CC1
InChIInChI=1S/C33H37N9O3S/c1-19(43)37-31-22-5-6-23(31)18-41(17-22)33-40-39-32(46-33)26-16-35-28(29-10-9-25-11-21(14-34)15-36-42(25)29)13-27(26)38-24-7-3-20(4-8-24)12-30(44)45-2/h9-11,13,15-16,20,22-24,31H,3-8,12,17-18H2,1-2H3,(H,35,38)(H,37,43)/t20?,22-,23+,24?,31?
InChIKeyIHWIPDYWPYMYIS-XSBNPPNMSA-N
XLogP4.67
TPSA150.43 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.79
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze methyl 2-[4-[[5-[5-[(1S,5R)-8-acetamido-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-thiadiazol-2-yl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclohexyl]acetate with MolForge

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Related Compounds

N-[(1S,5R)-7-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl]acetamide
CID 146441411
methyl N-[4-[[5-[5-(4-acetamidocyclohexyl)-1,3,4-thiadiazol-2-yl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclohexyl]carbamate
CID 166499499
N-[2-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(oxan-4-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-2-azaspiro[3.5]nonan-7-yl]acetamide
CID 146441416
[4-[[5-[5-(4-acetamidocyclohexyl)-1,3,4-thiadiazol-2-yl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclohexyl]carbamic acid
CID 156514358
N-[3-[5-[4-[[(1R)-1-cyanoethyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-3-azabicyclo[3.2.1]octan-8-yl]-2-hydroxy-2-methylpropanamide
CID 166499498
[4-[[5-[5-(4-acetamidocyclohexyl)-1,3,4-thiadiazol-2-yl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclohexyl] carbamate
CID 146441607
7-[4-(propan-2-ylamino)-5-[5-[8-(pyrimidin-2-ylamino)-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
CID 166499513
7-[5-[5-(8-amino-3-azabicyclo[3.2.1]octan-3-yl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;hydrochloride
CID 153404899
7-[4-(oxan-4-ylamino)-5-(5-piperazin-1-yl-1,3,4-thiadiazol-2-yl)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
CID 167475074
7-[5-[5-[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;hydrochloride
CID 146441394
7-[4-(oxetan-3-ylamino)-5-[5-[(2S)-2-propanoylpyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
CID 164975172
7-[4-[(4,4-difluorocyclohexyl)amino]-5-(5-piperazin-1-yl-1,3,4-thiadiazol-2-yl)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
CID 167474580

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[5-[5-[(1S,5R)-8-acetamido-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-thiadiazol-2-yl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclohexyl]acetate?
The IUPAC name of methyl 2-[4-[[5-[5-[(1S,5R)-8-acetamido-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-thiadiazol-2-yl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclohexyl]acetate (CID 165001504) is methyl 2-[4-[[5-[5-[(1S,5R)-8-acetamido-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-thiadiazol-2-yl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclohexyl]acetate.
What is the SMILES notation for methyl 2-[4-[[5-[5-[(1S,5R)-8-acetamido-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-thiadiazol-2-yl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclohexyl]acetate?
The canonical SMILES for methyl 2-[4-[[5-[5-[(1S,5R)-8-acetamido-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-thiadiazol-2-yl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclohexyl]acetate is COC(=O)CC1CCC(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2-c2nnc(N3C[C@H]4CC[C@@H](C3)C4NC(C)=O)s2)CC1.
What is the InChIKey of methyl 2-[4-[[5-[5-[(1S,5R)-8-acetamido-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-thiadiazol-2-yl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclohexyl]acetate?
The InChIKey is IHWIPDYWPYMYIS-XSBNPPNMSA-N. The full InChI is InChI=1S/C33H37N9O3S/c1-19(43)37-31-22-5-6-23(31)18-41(17-22)33-40-39-32(46-33)26-16-35-28(29-10-9-25-11-21(14-34)15-36-42(25)29)13-27(26)38-24-7-3-20(4-8-24)12-30(44)45-2/h9-11,13,15-16,20,22-24,31H,3-8,12,17-18H2,1-2H3,(H,35,38)(H,37,43)/t20?,22-,23+,24?,31?.
What are the key properties of methyl 2-[4-[[5-[5-[(1S,5R)-8-acetamido-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-thiadiazol-2-yl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclohexyl]acetate?
methyl 2-[4-[[5-[5-[(1S,5R)-8-acetamido-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-thiadiazol-2-yl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclohexyl]acetate has a molecular weight of 639.79 g/mol, XLogP of 4.67, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[5-[5-[(1S,5R)-8-acetamido-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-thiadiazol-2-yl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclohexyl]acetate is sourced from PubChem (CID 165001504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).