1-[3-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-3-azabicyclo[3.2.1]octan-8-yl]piperidine-4-carboxamide

C31H36N10OS — CID 153459328

About 1-[3-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-3-azabicyclo[3.2.1]octan-8-yl]piperidine-4-carboxamide

1-[3-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-3-azabicyclo[3.2.1]octan-8-yl]piperidine-4-carboxamide (PubChem CID 153459328) has the molecular formula C31H36N10OS and a molecular weight of 596.77 g/mol. Its IUPAC name is 1-[3-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-3-azabicyclo[3.2.1]octan-8-yl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[3-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-3-azabicyclo[3.2.1]octan-8-yl]piperidine-4-carboxamide
• PubChem CID: 153459328
• Molecular Formula: C31H36N10OS
• Molecular Weight: 596.77 g/mol
• Exact Mass: 596.28
• IUPAC Name: 1-[3-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-3-azabicyclo[3.2.1]octan-8-yl]piperidine-4-carboxamide
• SMILES: CC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc(N2CC3CCC(C2)C3N2CCC(C(N)=O)CC2)s1
• InChI: InChI=1S/C31H36N10OS/c1-18(2)36-25-12-26(27-6-5-23-11-19(13-32)14-35-41(23)27)34-15-24(25)30-37-38-31(43-30)40-16-21-3-4-22(17-40)28(21)39-9-7-20(8-10-39)29(33)42/h5-6,11-12,14-15,18,20-22,28H,3-4,7-10,16-17H2,1-2H3,(H2,33,42)(H,34,36)
• InChIKey: DLAHUSCJHWTWCM-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 141.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.77
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-3-azabicyclo[3.2.1]octan-8-yl]piperidine-4-carboxamide?

The IUPAC name of 1-[3-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-3-azabicyclo[3.2.1]octan-8-yl]piperidine-4-carboxamide (CID 153459328) is 1-[3-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-3-azabicyclo[3.2.1]octan-8-yl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[3-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-3-azabicyclo[3.2.1]octan-8-yl]piperidine-4-carboxamide?

The canonical SMILES for 1-[3-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-3-azabicyclo[3.2.1]octan-8-yl]piperidine-4-carboxamide is CC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc(N2CC3CCC(C2)C3N2CCC(C(N)=O)CC2)s1.

What is the InChIKey of 1-[3-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-3-azabicyclo[3.2.1]octan-8-yl]piperidine-4-carboxamide?

The InChIKey is DLAHUSCJHWTWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N10OS/c1-18(2)36-25-12-26(27-6-5-23-11-19(13-32)14-35-41(23)27)34-15-24(25)30-37-38-31(43-30)40-16-21-3-4-22(17-40)28(21)39-9-7-20(8-10-39)29(33)42/h5-6,11-12,14-15,18,20-22,28H,3-4,7-10,16-17H2,1-2H3,(H2,33,42)(H,34,36).

What are the key properties of 1-[3-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-3-azabicyclo[3.2.1]octan-8-yl]piperidine-4-carboxamide?

1-[3-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-3-azabicyclo[3.2.1]octan-8-yl]piperidine-4-carboxamide has a molecular weight of 596.77 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-3-azabicyclo[3.2.1]octan-8-yl]piperidine-4-carboxamide is sourced from PubChem (CID 153459328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).