[1-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazole-2-carbonyl]piperidin-3-yl]carbamic acid

C25H25N9O3S — CID 146441485

About [1-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazole-2-carbonyl]piperidin-3-yl]carbamic acid

[1-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazole-2-carbonyl]piperidin-3-yl]carbamic acid (PubChem CID 146441485) has the molecular formula C25H25N9O3S and a molecular weight of 531.60 g/mol. Its IUPAC name is [1-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazole-2-carbonyl]piperidin-3-yl]carbamic acid.

Molecular Properties

• Compound Name: [1-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazole-2-carbonyl]piperidin-3-yl]carbamic acid
• PubChem CID: 146441485
• Molecular Formula: C25H25N9O3S
• Molecular Weight: 531.60 g/mol
• Exact Mass: 531.18
• IUPAC Name: [1-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazole-2-carbonyl]piperidin-3-yl]carbamic acid
• SMILES: CC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc(C(=O)N2CCCC(NC(=O)O)C2)s1
• InChI: InChI=1S/C25H25N9O3S/c1-14(2)29-19-9-20(21-6-5-17-8-15(10-26)11-28-34(17)21)27-12-18(19)22-31-32-23(38-22)24(35)33-7-3-4-16(13-33)30-25(36)37/h5-6,8-9,11-12,14,16,30H,3-4,7,13H2,1-2H3,(H,27,29)(H,36,37)
• InChIKey: CBRQMAZJZPUFGU-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 161.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.60
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [1-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazole-2-carbonyl]piperidin-3-yl]carbamic acid?

The IUPAC name of [1-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazole-2-carbonyl]piperidin-3-yl]carbamic acid (CID 146441485) is [1-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazole-2-carbonyl]piperidin-3-yl]carbamic acid.

What is the SMILES notation for [1-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazole-2-carbonyl]piperidin-3-yl]carbamic acid?

The canonical SMILES for [1-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazole-2-carbonyl]piperidin-3-yl]carbamic acid is CC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc(C(=O)N2CCCC(NC(=O)O)C2)s1.

What is the InChIKey of [1-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazole-2-carbonyl]piperidin-3-yl]carbamic acid?

The InChIKey is CBRQMAZJZPUFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N9O3S/c1-14(2)29-19-9-20(21-6-5-17-8-15(10-26)11-28-34(17)21)27-12-18(19)22-31-32-23(38-22)24(35)33-7-3-4-16(13-33)30-25(36)37/h5-6,8-9,11-12,14,16,30H,3-4,7,13H2,1-2H3,(H,27,29)(H,36,37).

What are the key properties of [1-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazole-2-carbonyl]piperidin-3-yl]carbamic acid?

[1-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazole-2-carbonyl]piperidin-3-yl]carbamic acid has a molecular weight of 531.60 g/mol, XLogP of 3.48, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazole-2-carbonyl]piperidin-3-yl]carbamic acid is sourced from PubChem (CID 146441485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).