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

C30H32N8O2S — CID 147062867

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

N-[1-[5-[6-(3-ethynylpyrrolo[1,2-b]pyridazin-7-yl)-4-(oxan-4-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]cyclopropanecarboxamide (PubChem CID 147062867) has the molecular formula C30H32N8O2S and a molecular weight of 568.71 g/mol. Its IUPAC name is N-[1-[5-[6-(3-ethynylpyrrolo[1,2-b]pyridazin-7-yl)-4-(oxan-4-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[1-[5-[6-(3-ethynylpyrrolo[1,2-b]pyridazin-7-yl)-4-(oxan-4-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]cyclopropanecarboxamide
• PubChem CID: 147062867
• Molecular Formula: C30H32N8O2S
• Molecular Weight: 568.71 g/mol
• Exact Mass: 568.24
• IUPAC Name: N-[1-[5-[6-(3-ethynylpyrrolo[1,2-b]pyridazin-7-yl)-4-(oxan-4-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]cyclopropanecarboxamide
• SMILES: C#Cc1cnn2c(-c3cc(NC4CCOCC4)c(-c4nnc(N5CCC(NC(=O)C6CC6)CC5)s4)cn3)ccc2c1
• InChI: InChI=1S/C30H32N8O2S/c1-2-19-15-23-5-6-27(38(23)32-17-19)26-16-25(33-22-9-13-40-14-10-22)24(18-31-26)29-35-36-30(41-29)37-11-7-21(8-12-37)34-28(39)20-3-4-20/h1,5-6,15-18,20-22H,3-4,7-14H2,(H,31,33)(H,34,39)
• InChIKey: BDNAPUQQFMHUNP-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 109.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.71
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[1-[5-[6-(3-ethynylpyrrolo[1,2-b]pyridazin-7-yl)-4-(oxan-4-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]cyclopropanecarboxamide (CID 147062867) is N-[1-[5-[6-(3-ethynylpyrrolo[1,2-b]pyridazin-7-yl)-4-(oxan-4-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]cyclopropanecarboxamide.

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

The canonical SMILES for N-[1-[5-[6-(3-ethynylpyrrolo[1,2-b]pyridazin-7-yl)-4-(oxan-4-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]cyclopropanecarboxamide is C#Cc1cnn2c(-c3cc(NC4CCOCC4)c(-c4nnc(N5CCC(NC(=O)C6CC6)CC5)s4)cn3)ccc2c1.

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

The InChIKey is BDNAPUQQFMHUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N8O2S/c1-2-19-15-23-5-6-27(38(23)32-17-19)26-16-25(33-22-9-13-40-14-10-22)24(18-31-26)29-35-36-30(41-29)37-11-7-21(8-12-37)34-28(39)20-3-4-20/h1,5-6,15-18,20-22H,3-4,7-14H2,(H,31,33)(H,34,39).

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

N-[1-[5-[6-(3-ethynylpyrrolo[1,2-b]pyridazin-7-yl)-4-(oxan-4-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]cyclopropanecarboxamide has a molecular weight of 568.71 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[5-[6-(3-ethynylpyrrolo[1,2-b]pyridazin-7-yl)-4-(oxan-4-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]cyclopropanecarboxamide is sourced from PubChem (CID 147062867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).