N-[4-[5-[6-(3-ethynylpyrrolo[1,2-b]pyridazin-7-yl)-4-(oxetan-3-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]cyclopropanecarboxamide

C29H29N7O2S — CID 153459403

About N-[4-[5-[6-(3-ethynylpyrrolo[1,2-b]pyridazin-7-yl)-4-(oxetan-3-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]cyclopropanecarboxamide

N-[4-[5-[6-(3-ethynylpyrrolo[1,2-b]pyridazin-7-yl)-4-(oxetan-3-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]cyclopropanecarboxamide (PubChem CID 153459403) has the molecular formula C29H29N7O2S and a molecular weight of 539.67 g/mol. Its IUPAC name is N-[4-[5-[6-(3-ethynylpyrrolo[1,2-b]pyridazin-7-yl)-4-(oxetan-3-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[4-[5-[6-(3-ethynylpyrrolo[1,2-b]pyridazin-7-yl)-4-(oxetan-3-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]cyclopropanecarboxamide
• PubChem CID: 153459403
• Molecular Formula: C29H29N7O2S
• Molecular Weight: 539.67 g/mol
• Exact Mass: 539.21
• IUPAC Name: N-[4-[5-[6-(3-ethynylpyrrolo[1,2-b]pyridazin-7-yl)-4-(oxetan-3-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]cyclopropanecarboxamide
• SMILES: C#Cc1cnn2c(-c3cc(NC4COC4)c(-c4nnc(C5CCC(NC(=O)C6CC6)CC5)s4)cn3)ccc2c1
• InChI: InChI=1S/C29H29N7O2S/c1-2-17-11-22-9-10-26(36(22)31-13-17)25-12-24(32-21-15-38-16-21)23(14-30-25)29-35-34-28(39-29)19-5-7-20(8-6-19)33-27(37)18-3-4-18/h1,9-14,18-21H,3-8,15-16H2,(H,30,32)(H,33,37)
• InChIKey: DTADNDJJEYDKLS-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 106.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.67
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[6-(3-ethynylpyrrolo[1,2-b]pyridazin-7-yl)-4-(oxetan-3-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]cyclopropanecarboxamide?

The IUPAC name of N-[4-[5-[6-(3-ethynylpyrrolo[1,2-b]pyridazin-7-yl)-4-(oxetan-3-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]cyclopropanecarboxamide (CID 153459403) is N-[4-[5-[6-(3-ethynylpyrrolo[1,2-b]pyridazin-7-yl)-4-(oxetan-3-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]cyclopropanecarboxamide.

What is the SMILES notation for N-[4-[5-[6-(3-ethynylpyrrolo[1,2-b]pyridazin-7-yl)-4-(oxetan-3-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]cyclopropanecarboxamide?

The canonical SMILES for N-[4-[5-[6-(3-ethynylpyrrolo[1,2-b]pyridazin-7-yl)-4-(oxetan-3-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]cyclopropanecarboxamide is C#Cc1cnn2c(-c3cc(NC4COC4)c(-c4nnc(C5CCC(NC(=O)C6CC6)CC5)s4)cn3)ccc2c1.

What is the InChIKey of N-[4-[5-[6-(3-ethynylpyrrolo[1,2-b]pyridazin-7-yl)-4-(oxetan-3-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]cyclopropanecarboxamide?

The InChIKey is DTADNDJJEYDKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7O2S/c1-2-17-11-22-9-10-26(36(22)31-13-17)25-12-24(32-21-15-38-16-21)23(14-30-25)29-35-34-28(39-29)19-5-7-20(8-6-19)33-27(37)18-3-4-18/h1,9-14,18-21H,3-8,15-16H2,(H,30,32)(H,33,37).

What are the key properties of N-[4-[5-[6-(3-ethynylpyrrolo[1,2-b]pyridazin-7-yl)-4-(oxetan-3-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]cyclopropanecarboxamide?

N-[4-[5-[6-(3-ethynylpyrrolo[1,2-b]pyridazin-7-yl)-4-(oxetan-3-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]cyclopropanecarboxamide has a molecular weight of 539.67 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-[6-(3-ethynylpyrrolo[1,2-b]pyridazin-7-yl)-4-(oxetan-3-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]cyclopropanecarboxamide is sourced from PubChem (CID 153459403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).