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

C40H44N12O3S — CID 167474776

About 7-[5-[5-[4-[[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-3-pyridinyl]piperidin-4-yl]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-[[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-3-pyridinyl]piperidin-4-yl]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 167474776) has the molecular formula C40H44N12O3S and a molecular weight of 772.94 g/mol. Its IUPAC name is 7-[5-[5-[4-[[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-3-pyridinyl]piperidin-4-yl]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-[[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-3-pyridinyl]piperidin-4-yl]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: 167474776
• Molecular Formula: C40H44N12O3S
• Molecular Weight: 772.94 g/mol
• Exact Mass: 772.34
• IUPAC Name: 7-[5-[5-[4-[[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-3-pyridinyl]piperidin-4-yl]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(CC6CCN(c7cncc([C@H]8CCC(=O)NC8=O)c7)CC6)CC5)s4)cn3)ccc2c1
• InChI: InChI=1S/C40H44N12O3S/c41-20-27-17-30-1-3-36(52(30)44-21-27)35-19-34(45-29-7-15-55-16-8-29)33(24-43-35)39-47-48-40(56-39)51-13-11-49(12-14-51)25-26-5-9-50(10-6-26)31-18-28(22-42-23-31)32-2-4-37(53)46-38(32)54/h1,3,17-19,21-24,26,29,32H,2,4-16,25H2,(H,43,45)(H,46,53,54)/t32-/m1/s1
• InChIKey: JXQHKTPPJCMUJR-JGCGQSQUSA-N
• XLogP: 4.33
• TPSA: 169.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.94
LogP ≤ 5	4.33
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-[[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-3-pyridinyl]piperidin-4-yl]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-[[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-3-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-4-(oxan-4-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile (CID 167474776) is 7-[5-[5-[4-[[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-3-pyridinyl]piperidin-4-yl]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-[[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-3-pyridinyl]piperidin-4-yl]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-[[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-3-pyridinyl]piperidin-4-yl]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(CC6CCN(c7cncc([C@H]8CCC(=O)NC8=O)c7)CC6)CC5)s4)cn3)ccc2c1.

What is the InChIKey of 7-[5-[5-[4-[[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-3-pyridinyl]piperidin-4-yl]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 JXQHKTPPJCMUJR-JGCGQSQUSA-N. The full InChI is InChI=1S/C40H44N12O3S/c41-20-27-17-30-1-3-36(52(30)44-21-27)35-19-34(45-29-7-15-55-16-8-29)33(24-43-35)39-47-48-40(56-39)51-13-11-49(12-14-51)25-26-5-9-50(10-6-26)31-18-28(22-42-23-31)32-2-4-37(53)46-38(32)54/h1,3,17-19,21-24,26,29,32H,2,4-16,25H2,(H,43,45)(H,46,53,54)/t32-/m1/s1.

What are the key properties of 7-[5-[5-[4-[[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-3-pyridinyl]piperidin-4-yl]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-[[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-3-pyridinyl]piperidin-4-yl]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 772.94 g/mol, XLogP of 4.33, 9 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-[5-[4-[[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-3-pyridinyl]piperidin-4-yl]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 167474776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).