5-[4-[[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide

C39H43N13O3S — CID 156836821

IUPAC5-[4-[[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide
SMILESCC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc(N2CCN(CC3CCN(c4ccc(C(=O)NC5CCC(=O)NC5=O)nc4)CC3)CC2)s1
InChIInChI=1S/C39H43N13O3S/c1-24(2)44-32-18-33(34-7-4-27-17-26(19-40)20-43-52(27)34)42-22-29(32)38-47-48-39(56-38)51-15-13-49(14-16-51)23-25-9-11-50(12-10-25)28-3-5-30(41-21-28)36(54)45-31-6-8-35(53)46-37(31)55/h3-5,7,17-18,20-22,24-25,31H,6,8-16,23H2,1-2H3,(H,42,44)(H,45,54)(H,46,53,55)
InChIKeyHIDFWIRTHSLBAI-UHFFFAOYSA-N
MW773.93 g/mol
LogP3.58
Rot. Bonds10

About 5-[4-[[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide

5-[4-[[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide (PubChem CID 156836821) has the molecular formula C39H43N13O3S and a molecular weight of 773.93 g/mol. Its IUPAC name is 5-[4-[[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[4-[[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide
PubChem CID156836821
Molecular FormulaC39H43N13O3S
Molecular Weight773.93 g/mol
Exact Mass773.33
IUPAC Name5-[4-[[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide
SMILESCC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc(N2CCN(CC3CCN(c4ccc(C(=O)NC5CCC(=O)NC5=O)nc4)CC3)CC2)s1
InChIInChI=1S/C39H43N13O3S/c1-24(2)44-32-18-33(34-7-4-27-17-26(19-40)20-43-52(27)34)42-22-29(32)38-47-48-39(56-38)51-15-13-49(14-16-51)23-25-9-11-50(12-10-25)28-3-5-30(41-21-28)36(54)45-31-6-8-35(53)46-37(31)55/h3-5,7,17-18,20-22,24-25,31H,6,8-16,23H2,1-2H3,(H,42,44)(H,45,54)(H,46,53,55)
InChIKeyHIDFWIRTHSLBAI-UHFFFAOYSA-N
XLogP3.58
TPSA189.67 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.93
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 5-[4-[[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide?
The IUPAC name of 5-[4-[[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide (CID 156836821) is 5-[4-[[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide.
What is the SMILES notation for 5-[4-[[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide?
The canonical SMILES for 5-[4-[[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide is CC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc(N2CCN(CC3CCN(c4ccc(C(=O)NC5CCC(=O)NC5=O)nc4)CC3)CC2)s1.
What is the InChIKey of 5-[4-[[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide?
The InChIKey is HIDFWIRTHSLBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43N13O3S/c1-24(2)44-32-18-33(34-7-4-27-17-26(19-40)20-43-52(27)34)42-22-29(32)38-47-48-39(56-38)51-15-13-49(14-16-51)23-25-9-11-50(12-10-25)28-3-5-30(41-21-28)36(54)45-31-6-8-35(53)46-37(31)55/h3-5,7,17-18,20-22,24-25,31H,6,8-16,23H2,1-2H3,(H,42,44)(H,45,54)(H,46,53,55).
What are the key properties of 5-[4-[[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide?
5-[4-[[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide has a molecular weight of 773.93 g/mol, XLogP of 3.58, 10 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide is sourced from PubChem (CID 156836821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).