7-[5-[5-[4-[[4-[[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]oxy]cyclohexyl]methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-4-(oxan-4-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile

C41H45N11O4S — CID 175847094

About 7-[5-[5-[4-[[4-[[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]oxy]cyclohexyl]methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-4-(oxan-4-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile

7-[5-[5-[4-[[4-[[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]oxy]cyclohexyl]methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-4-(oxan-4-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile (PubChem CID 175847094) has the molecular formula C41H45N11O4S and a molecular weight of 787.95 g/mol. Its IUPAC name is 7-[5-[5-[4-[[4-[[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]oxy]cyclohexyl]methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-4-(oxan-4-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile.

Molecular Properties

• Compound Name: 7-[5-[5-[4-[[4-[[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]oxy]cyclohexyl]methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-4-(oxan-4-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
• PubChem CID: 175847094
• Molecular Formula: C41H45N11O4S
• Molecular Weight: 787.95 g/mol
• Exact Mass: 787.34
• IUPAC Name: 7-[5-[5-[4-[[4-[[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]oxy]cyclohexyl]methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-4-(oxan-4-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
• SMILES: N#Cc1cnn2c(-c3cc(NC4CCOCC4)c(-c4nnc(N5CCN(CC6CCC(Oc7ccc([C@H]8CCC(=O)NC8=O)cn7)CC6)CC5)s4)cn3)ccc2c1
• InChI: InChI=1S/C41H45N11O4S/c42-21-27-19-30-4-8-36(52(30)45-22-27)35-20-34(46-29-11-17-55-18-12-29)33(24-43-35)40-48-49-41(57-40)51-15-13-50(14-16-51)25-26-1-5-31(6-2-26)56-38-10-3-28(23-44-38)32-7-9-37(53)47-39(32)54/h3-4,8,10,19-20,22-24,26,29,31-32H,1-2,5-7,9,11-18,25H2,(H,43,46)(H,47,53,54)/t26?,31?,32-/m1/s1
• InChIKey: YXTAFCVAGTYLEY-WHIZWKIISA-N
• XLogP: 5.05
• TPSA: 175.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	787.95
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[5-[5-[4-[[4-[[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]oxy]cyclohexyl]methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-4-(oxan-4-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?

The IUPAC name of 7-[5-[5-[4-[[4-[[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]oxy]cyclohexyl]methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-4-(oxan-4-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile (CID 175847094) is 7-[5-[5-[4-[[4-[[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]oxy]cyclohexyl]methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-4-(oxan-4-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile.

What is the SMILES notation for 7-[5-[5-[4-[[4-[[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]oxy]cyclohexyl]methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-4-(oxan-4-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?

The canonical SMILES for 7-[5-[5-[4-[[4-[[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]oxy]cyclohexyl]methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-4-(oxan-4-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile is N#Cc1cnn2c(-c3cc(NC4CCOCC4)c(-c4nnc(N5CCN(CC6CCC(Oc7ccc([C@H]8CCC(=O)NC8=O)cn7)CC6)CC5)s4)cn3)ccc2c1.

What is the InChIKey of 7-[5-[5-[4-[[4-[[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]oxy]cyclohexyl]methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-4-(oxan-4-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?

The InChIKey is YXTAFCVAGTYLEY-WHIZWKIISA-N. The full InChI is InChI=1S/C41H45N11O4S/c42-21-27-19-30-4-8-36(52(30)45-22-27)35-20-34(46-29-11-17-55-18-12-29)33(24-43-35)40-48-49-41(57-40)51-15-13-50(14-16-51)25-26-1-5-31(6-2-26)56-38-10-3-28(23-44-38)32-7-9-37(53)47-39(32)54/h3-4,8,10,19-20,22-24,26,29,31-32H,1-2,5-7,9,11-18,25H2,(H,43,46)(H,47,53,54)/t26?,31?,32-/m1/s1.

What are the key properties of 7-[5-[5-[4-[[4-[[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]oxy]cyclohexyl]methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-4-(oxan-4-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?

7-[5-[5-[4-[[4-[[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]oxy]cyclohexyl]methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-4-(oxan-4-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile has a molecular weight of 787.95 g/mol, XLogP of 5.05, 10 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-[5-[4-[[4-[[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]oxy]cyclohexyl]methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-4-(oxan-4-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile is sourced from PubChem (CID 175847094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).