tert-butyl-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]carbamic acid

C29H34N8O2S — CID 156514316

About tert-butyl-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]carbamic acid

tert-butyl-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]carbamic acid (PubChem CID 156514316) has the molecular formula C29H34N8O2S and a molecular weight of 558.71 g/mol. Its IUPAC name is tert-butyl-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]carbamic acid
• PubChem CID: 156514316
• Molecular Formula: C29H34N8O2S
• Molecular Weight: 558.71 g/mol
• Exact Mass: 558.25
• IUPAC Name: tert-butyl-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]carbamic acid
• SMILES: CC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc(C2CCC(N(C(=O)O)C(C)(C)C)CC2)s1
• InChI: InChI=1S/C29H34N8O2S/c1-17(2)33-23-13-24(25-11-10-21-12-18(14-30)15-32-37(21)25)31-16-22(23)27-35-34-26(40-27)19-6-8-20(9-7-19)36(28(38)39)29(3,4)5/h10-13,15-17,19-20H,6-9H2,1-5H3,(H,31,33)(H,38,39)
• InChIKey: AMKQFJFKORJBRD-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 132.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.71
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of tert-butyl-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]carbamic acid (CID 156514316) is tert-butyl-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]carbamic acid.

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

The canonical SMILES for tert-butyl-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]carbamic acid is CC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc(C2CCC(N(C(=O)O)C(C)(C)C)CC2)s1.

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

The InChIKey is AMKQFJFKORJBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N8O2S/c1-17(2)33-23-13-24(25-11-10-21-12-18(14-30)15-32-37(21)25)31-16-22(23)27-35-34-26(40-27)19-6-8-20(9-7-19)36(28(38)39)29(3,4)5/h10-13,15-17,19-20H,6-9H2,1-5H3,(H,31,33)(H,38,39).

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

tert-butyl-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]carbamic acid has a molecular weight of 558.71 g/mol, XLogP of 6.41, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]cyclohexyl]carbamic acid is sourced from PubChem (CID 156514316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).