7-[4-(oxetan-3-ylamino)-5-[5-[(2S)-2-propanoylpyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile

C25H24N8O2S — CID 164975172

About 7-[4-(oxetan-3-ylamino)-5-[5-[(2S)-2-propanoylpyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile

7-[4-(oxetan-3-ylamino)-5-[5-[(2S)-2-propanoylpyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile (PubChem CID 164975172) has the molecular formula C25H24N8O2S and a molecular weight of 500.59 g/mol. Its IUPAC name is 7-[4-(oxetan-3-ylamino)-5-[5-[(2S)-2-propanoylpyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile.

Molecular Properties

• Compound Name: 7-[4-(oxetan-3-ylamino)-5-[5-[(2S)-2-propanoylpyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
• PubChem CID: 164975172
• Molecular Formula: C25H24N8O2S
• Molecular Weight: 500.59 g/mol
• Exact Mass: 500.17
• IUPAC Name: 7-[4-(oxetan-3-ylamino)-5-[5-[(2S)-2-propanoylpyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
• SMILES: CCC(=O)[C@@H]1CCCN1c1nnc(-c2cnc(-c3ccc4cc(C#N)cnn34)cc2NC2COC2)s1
• InChI: InChI=1S/C25H24N8O2S/c1-2-23(34)22-4-3-7-32(22)25-31-30-24(36-25)18-12-27-20(9-19(18)29-16-13-35-14-16)21-6-5-17-8-15(10-26)11-28-33(17)21/h5-6,8-9,11-12,16,22H,2-4,7,13-14H2,1H3,(H,27,29)/t22-/m0/s1
• InChIKey: DREUWLLMHONLFO-QFIPXVFZSA-N
• XLogP: 3.55
• TPSA: 121.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.59
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 7-[4-(oxetan-3-ylamino)-5-[5-[(2S)-2-propanoylpyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?

The IUPAC name of 7-[4-(oxetan-3-ylamino)-5-[5-[(2S)-2-propanoylpyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile (CID 164975172) is 7-[4-(oxetan-3-ylamino)-5-[5-[(2S)-2-propanoylpyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile.

What is the SMILES notation for 7-[4-(oxetan-3-ylamino)-5-[5-[(2S)-2-propanoylpyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?

The canonical SMILES for 7-[4-(oxetan-3-ylamino)-5-[5-[(2S)-2-propanoylpyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile is CCC(=O)[C@@H]1CCCN1c1nnc(-c2cnc(-c3ccc4cc(C#N)cnn34)cc2NC2COC2)s1.

What is the InChIKey of 7-[4-(oxetan-3-ylamino)-5-[5-[(2S)-2-propanoylpyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?

The InChIKey is DREUWLLMHONLFO-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H24N8O2S/c1-2-23(34)22-4-3-7-32(22)25-31-30-24(36-25)18-12-27-20(9-19(18)29-16-13-35-14-16)21-6-5-17-8-15(10-26)11-28-33(17)21/h5-6,8-9,11-12,16,22H,2-4,7,13-14H2,1H3,(H,27,29)/t22-/m0/s1.

What are the key properties of 7-[4-(oxetan-3-ylamino)-5-[5-[(2S)-2-propanoylpyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?

7-[4-(oxetan-3-ylamino)-5-[5-[(2S)-2-propanoylpyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile has a molecular weight of 500.59 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-(oxetan-3-ylamino)-5-[5-[(2S)-2-propanoylpyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile is sourced from PubChem (CID 164975172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).