N-[[(2S)-1-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazole-2-carbonyl]pyrrolidin-2-yl]methyl]acetamide

C26H27N9O2S — CID 146441442

About N-[[(2S)-1-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazole-2-carbonyl]pyrrolidin-2-yl]methyl]acetamide

N-[[(2S)-1-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazole-2-carbonyl]pyrrolidin-2-yl]methyl]acetamide (PubChem CID 146441442) has the molecular formula C26H27N9O2S and a molecular weight of 529.63 g/mol. Its IUPAC name is N-[[(2S)-1-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazole-2-carbonyl]pyrrolidin-2-yl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[(2S)-1-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazole-2-carbonyl]pyrrolidin-2-yl]methyl]acetamide
• PubChem CID: 146441442
• Molecular Formula: C26H27N9O2S
• Molecular Weight: 529.63 g/mol
• Exact Mass: 529.20
• IUPAC Name: N-[[(2S)-1-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazole-2-carbonyl]pyrrolidin-2-yl]methyl]acetamide
• SMILES: CC(=O)NC[C@@H]1CCCN1C(=O)c1nnc(-c2cnc(-c3ccc4cc(C#N)cnn34)cc2NC(C)C)s1
• InChI: InChI=1S/C26H27N9O2S/c1-15(2)31-21-10-22(23-7-6-18-9-17(11-27)12-30-35(18)23)29-14-20(21)24-32-33-25(38-24)26(37)34-8-4-5-19(34)13-28-16(3)36/h6-7,9-10,12,14-15,19H,4-5,8,13H2,1-3H3,(H,28,36)(H,29,31)/t19-/m0/s1
• InChIKey: RUVLTPYTEDIDKD-IBGZPJMESA-N
• XLogP: 3.35
• TPSA: 141.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.63
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazole-2-carbonyl]pyrrolidin-2-yl]methyl]acetamide?

The IUPAC name of N-[[(2S)-1-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazole-2-carbonyl]pyrrolidin-2-yl]methyl]acetamide (CID 146441442) is N-[[(2S)-1-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazole-2-carbonyl]pyrrolidin-2-yl]methyl]acetamide.

What is the SMILES notation for N-[[(2S)-1-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazole-2-carbonyl]pyrrolidin-2-yl]methyl]acetamide?

The canonical SMILES for N-[[(2S)-1-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazole-2-carbonyl]pyrrolidin-2-yl]methyl]acetamide is CC(=O)NC[C@@H]1CCCN1C(=O)c1nnc(-c2cnc(-c3ccc4cc(C#N)cnn34)cc2NC(C)C)s1.

What is the InChIKey of N-[[(2S)-1-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazole-2-carbonyl]pyrrolidin-2-yl]methyl]acetamide?

The InChIKey is RUVLTPYTEDIDKD-IBGZPJMESA-N. The full InChI is InChI=1S/C26H27N9O2S/c1-15(2)31-21-10-22(23-7-6-18-9-17(11-27)12-30-35(18)23)29-14-20(21)24-32-33-25(38-24)26(37)34-8-4-5-19(34)13-28-16(3)36/h6-7,9-10,12,14-15,19H,4-5,8,13H2,1-3H3,(H,28,36)(H,29,31)/t19-/m0/s1.

What are the key properties of N-[[(2S)-1-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazole-2-carbonyl]pyrrolidin-2-yl]methyl]acetamide?

N-[[(2S)-1-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazole-2-carbonyl]pyrrolidin-2-yl]methyl]acetamide has a molecular weight of 529.63 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2S)-1-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazole-2-carbonyl]pyrrolidin-2-yl]methyl]acetamide is sourced from PubChem (CID 146441442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).