7-[4-(cyclobutylamino)-5-[5-[8-[[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile

C41H44N12O2S — CID 167474678

IUPAC7-[4-(cyclobutylamino)-5-[5-[8-[[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
SMILESN#Cc1cnn2c(-c3cc(NC4CCC4)c(-c4nnc(N5CC6CCC(C5)N6CC5CCN(c6ccc([C@H]7CCC(=O)NC7=O)cn6)CC5)s4)cn3)ccc2c1
InChIInChI=1S/C41H44N12O2S/c42-18-26-16-29-7-9-36(53(29)45-19-26)35-17-34(46-28-2-1-3-28)33(21-43-35)40-48-49-41(56-40)51-23-30-5-6-31(24-51)52(30)22-25-12-14-50(15-13-25)37-10-4-27(20-44-37)32-8-11-38(54)47-39(32)55/h4,7,9-10,16-17,19-21,25,28,30-32H,1-3,5-6,8,11-15,22-24H2,(H,43,46)(H,47,54,55)/t30?,31?,32-/m1/s1
InChIKeyBLZYHMMDUFVOHW-DQZOQLMQSA-N
MW768.95 g/mol
LogP5.24
Rot. Bonds9

About 7-[4-(cyclobutylamino)-5-[5-[8-[[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile

7-[4-(cyclobutylamino)-5-[5-[8-[[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile (PubChem CID 167474678) has the molecular formula C41H44N12O2S and a molecular weight of 768.95 g/mol. Its IUPAC name is 7-[4-(cyclobutylamino)-5-[5-[8-[[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile.

Molecular Properties

Compound Name7-[4-(cyclobutylamino)-5-[5-[8-[[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
PubChem CID167474678
Molecular FormulaC41H44N12O2S
Molecular Weight768.95 g/mol
Exact Mass768.34
IUPAC Name7-[4-(cyclobutylamino)-5-[5-[8-[[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
SMILESN#Cc1cnn2c(-c3cc(NC4CCC4)c(-c4nnc(N5CC6CCC(C5)N6CC5CCN(c6ccc([C@H]7CCC(=O)NC7=O)cn6)CC5)s4)cn3)ccc2c1
InChIInChI=1S/C41H44N12O2S/c42-18-26-16-29-7-9-36(53(29)45-19-26)35-17-34(46-28-2-1-3-28)33(21-43-35)40-48-49-41(56-40)51-23-30-5-6-31(24-51)52(30)22-25-12-14-50(15-13-25)37-10-4-27(20-44-37)32-8-11-38(54)47-39(32)55/h4,7,9-10,16-17,19-21,25,28,30-32H,1-3,5-6,8,11-15,22-24H2,(H,43,46)(H,47,54,55)/t30?,31?,32-/m1/s1
InChIKeyBLZYHMMDUFVOHW-DQZOQLMQSA-N
XLogP5.24
TPSA160.57 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500768.95
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 7-[4-(cyclobutylamino)-5-[5-[8-[[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(cyclobutylamino)-5-[5-[8-[[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?
The IUPAC name of 7-[4-(cyclobutylamino)-5-[5-[8-[[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile (CID 167474678) is 7-[4-(cyclobutylamino)-5-[5-[8-[[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile.
What is the SMILES notation for 7-[4-(cyclobutylamino)-5-[5-[8-[[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?
The canonical SMILES for 7-[4-(cyclobutylamino)-5-[5-[8-[[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile is N#Cc1cnn2c(-c3cc(NC4CCC4)c(-c4nnc(N5CC6CCC(C5)N6CC5CCN(c6ccc([C@H]7CCC(=O)NC7=O)cn6)CC5)s4)cn3)ccc2c1.
What is the InChIKey of 7-[4-(cyclobutylamino)-5-[5-[8-[[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?
The InChIKey is BLZYHMMDUFVOHW-DQZOQLMQSA-N. The full InChI is InChI=1S/C41H44N12O2S/c42-18-26-16-29-7-9-36(53(29)45-19-26)35-17-34(46-28-2-1-3-28)33(21-43-35)40-48-49-41(56-40)51-23-30-5-6-31(24-51)52(30)22-25-12-14-50(15-13-25)37-10-4-27(20-44-37)32-8-11-38(54)47-39(32)55/h4,7,9-10,16-17,19-21,25,28,30-32H,1-3,5-6,8,11-15,22-24H2,(H,43,46)(H,47,54,55)/t30?,31?,32-/m1/s1.
What are the key properties of 7-[4-(cyclobutylamino)-5-[5-[8-[[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?
7-[4-(cyclobutylamino)-5-[5-[8-[[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile has a molecular weight of 768.95 g/mol, XLogP of 5.24, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(cyclobutylamino)-5-[5-[8-[[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile is sourced from PubChem (CID 167474678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).