7-[5-[5-[4-[[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]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

C41H45N11O3S — CID 167474768

About 7-[5-[5-[4-[[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]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-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]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 167474768) has the molecular formula C41H45N11O3S and a molecular weight of 771.95 g/mol. Its IUPAC name is 7-[5-[5-[4-[[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]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-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]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: 167474768
• Molecular Formula: C41H45N11O3S
• Molecular Weight: 771.95 g/mol
• Exact Mass: 771.34
• IUPAC Name: 7-[5-[5-[4-[[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]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(c7ccc([C@@H]8CCC(=O)NC8=O)cc7)CC6)CC5)s4)cn3)ccc2c1
• InChI: InChI=1S/C41H45N11O3S/c42-23-28-21-32-5-7-37(52(32)44-24-28)36-22-35(45-30-11-19-55-20-12-30)34(25-43-36)40-47-48-41(56-40)51-17-15-49(16-18-51)26-27-9-13-50(14-10-27)31-3-1-29(2-4-31)33-6-8-38(53)46-39(33)54/h1-5,7,21-22,24-25,27,30,33H,6,8-20,26H2,(H,43,45)(H,46,53,54)/t33-/m0/s1
• InChIKey: NKXNVTNGUGOLTJ-XIFFEERXSA-N
• XLogP: 4.94
• TPSA: 156.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.95
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[5-[5-[4-[[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]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-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]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 167474768) is 7-[5-[5-[4-[[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]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-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]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-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]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(c7ccc([C@@H]8CCC(=O)NC8=O)cc7)CC6)CC5)s4)cn3)ccc2c1.

What is the InChIKey of 7-[5-[5-[4-[[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]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 NKXNVTNGUGOLTJ-XIFFEERXSA-N. The full InChI is InChI=1S/C41H45N11O3S/c42-23-28-21-32-5-7-37(52(32)44-24-28)36-22-35(45-30-11-19-55-20-12-30)34(25-43-36)40-47-48-41(56-40)51-17-15-49(16-18-51)26-27-9-13-50(14-10-27)31-3-1-29(2-4-31)33-6-8-38(53)46-39(33)54/h1-5,7,21-22,24-25,27,30,33H,6,8-20,26H2,(H,43,45)(H,46,53,54)/t33-/m0/s1.

What are the key properties of 7-[5-[5-[4-[[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]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-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]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 771.95 g/mol, XLogP of 4.94, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-[5-[4-[[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]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 167474768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).