2-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]acetic acid;ethyl 2-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]acetate;oxolane

C46H46N14O5S2 — CID 159620564

About 2-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]acetic acid;ethyl 2-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]acetate;oxolane

2-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]acetic acid;ethyl 2-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]acetate;oxolane (PubChem CID 159620564) has the molecular formula C46H46N14O5S2 and a molecular weight of 939.10 g/mol. Its IUPAC name is 2-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]acetic acid;ethyl 2-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]acetate;oxolane.

Molecular Properties

• Compound Name: 2-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]acetic acid;ethyl 2-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]acetate;oxolane
• PubChem CID: 159620564
• Molecular Formula: C46H46N14O5S2
• Molecular Weight: 939.10 g/mol
• Exact Mass: 938.32
• IUPAC Name: 2-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]acetic acid;ethyl 2-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]acetate;oxolane
• SMILES: C1CCOC1.CC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc(CC(=O)O)s1.CCOC(=O)Cc1nnc(-c2cnc(-c3ccc4cc(C#N)cnn34)cc2NC(C)C)s1
• InChI: InChI=1S/C22H21N7O2S.C20H17N7O2S.C4H8O/c1-4-31-21(30)9-20-27-28-22(32-20)16-12-24-18(8-17(16)26-13(2)3)19-6-5-15-7-14(10-23)11-25-29(15)19;1-11(2)24-15-6-16(17-4-3-13-5-12(8-21)9-23-27(13)17)22-10-14(15)20-26-25-18(30-20)7-19(28)29;1-2-4-5-3-1/h5-8,11-13H,4,9H2,1-3H3,(H,24,26);3-6,9-11H,7H2,1-2H3,(H,22,24)(H,28,29);1-4H2
• InChIKey: MNVFBOOCTHPCHU-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 256.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	939.10
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 2-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]acetic acid;ethyl 2-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]acetate;oxolane?

The IUPAC name of 2-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]acetic acid;ethyl 2-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]acetate;oxolane (CID 159620564) is 2-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]acetic acid;ethyl 2-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]acetate;oxolane.

What is the SMILES notation for 2-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]acetic acid;ethyl 2-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]acetate;oxolane?

The canonical SMILES for 2-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]acetic acid;ethyl 2-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]acetate;oxolane is C1CCOC1.CC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc(CC(=O)O)s1.CCOC(=O)Cc1nnc(-c2cnc(-c3ccc4cc(C#N)cnn34)cc2NC(C)C)s1.

What is the InChIKey of 2-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]acetic acid;ethyl 2-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]acetate;oxolane?

The InChIKey is MNVFBOOCTHPCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O2S.C20H17N7O2S.C4H8O/c1-4-31-21(30)9-20-27-28-22(32-20)16-12-24-18(8-17(16)26-13(2)3)19-6-5-15-7-14(10-23)11-25-29(15)19;1-11(2)24-15-6-16(17-4-3-13-5-12(8-21)9-23-27(13)17)22-10-14(15)20-26-25-18(30-20)7-19(28)29;1-2-4-5-3-1/h5-8,11-13H,4,9H2,1-3H3,(H,24,26);3-6,9-11H,7H2,1-2H3,(H,22,24)(H,28,29);1-4H2.

What are the key properties of 2-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]acetic acid;ethyl 2-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]acetate;oxolane?

2-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]acetic acid;ethyl 2-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]acetate;oxolane has a molecular weight of 939.10 g/mol, XLogP of 7.74, 13 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]acetic acid;ethyl 2-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]acetate;oxolane is sourced from PubChem (CID 159620564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).