7-[5-[5-[8-(2-oxo-1,3-oxazolidin-3-yl)-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile

C28H29N9O2S — CID 166499465

About 7-[5-[5-[8-(2-oxo-1,3-oxazolidin-3-yl)-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile

7-[5-[5-[8-(2-oxo-1,3-oxazolidin-3-yl)-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile (PubChem CID 166499465) has the molecular formula C28H29N9O2S and a molecular weight of 555.67 g/mol. Its IUPAC name is 7-[5-[5-[8-(2-oxo-1,3-oxazolidin-3-yl)-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile.

Molecular Properties

• Compound Name: 7-[5-[5-[8-(2-oxo-1,3-oxazolidin-3-yl)-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
• PubChem CID: 166499465
• Molecular Formula: C28H29N9O2S
• Molecular Weight: 555.67 g/mol
• Exact Mass: 555.22
• IUPAC Name: 7-[5-[5-[8-(2-oxo-1,3-oxazolidin-3-yl)-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
• SMILES: CC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc(N2CC3CCC(C2)C3N2CCOC2=O)s1
• InChI: InChI=1S/C28H29N9O2S/c1-16(2)32-22-10-23(24-6-5-20-9-17(11-29)12-31-37(20)24)30-13-21(22)26-33-34-27(40-26)35-14-18-3-4-19(15-35)25(18)36-7-8-39-28(36)38/h5-6,9-10,12-13,16,18-19,25H,3-4,7-8,14-15H2,1-2H3,(H,30,32)
• InChIKey: GAYGDQJKNKAPLK-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 124.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.67
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 7-[5-[5-[8-(2-oxo-1,3-oxazolidin-3-yl)-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?

The IUPAC name of 7-[5-[5-[8-(2-oxo-1,3-oxazolidin-3-yl)-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile (CID 166499465) is 7-[5-[5-[8-(2-oxo-1,3-oxazolidin-3-yl)-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile.

What is the SMILES notation for 7-[5-[5-[8-(2-oxo-1,3-oxazolidin-3-yl)-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?

The canonical SMILES for 7-[5-[5-[8-(2-oxo-1,3-oxazolidin-3-yl)-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile is CC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc(N2CC3CCC(C2)C3N2CCOC2=O)s1.

What is the InChIKey of 7-[5-[5-[8-(2-oxo-1,3-oxazolidin-3-yl)-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?

The InChIKey is GAYGDQJKNKAPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N9O2S/c1-16(2)32-22-10-23(24-6-5-20-9-17(11-29)12-31-37(20)24)30-13-21(22)26-33-34-27(40-26)35-14-18-3-4-19(15-35)25(18)36-7-8-39-28(36)38/h5-6,9-10,12-13,16,18-19,25H,3-4,7-8,14-15H2,1-2H3,(H,30,32).

What are the key properties of 7-[5-[5-[8-(2-oxo-1,3-oxazolidin-3-yl)-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?

7-[5-[5-[8-(2-oxo-1,3-oxazolidin-3-yl)-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile has a molecular weight of 555.67 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-[5-[8-(2-oxo-1,3-oxazolidin-3-yl)-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile is sourced from PubChem (CID 166499465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).