2-(dimethylamino)-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]acetamide

C27H34F3N9O2S — CID 177337533

About 2-(dimethylamino)-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]acetamide

2-(dimethylamino)-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]acetamide (PubChem CID 177337533) has the molecular formula C27H34F3N9O2S and a molecular weight of 605.69 g/mol. Its IUPAC name is 2-(dimethylamino)-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]acetamide.

Molecular Properties

• Compound Name: 2-(dimethylamino)-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]acetamide
• PubChem CID: 177337533
• Molecular Formula: C27H34F3N9O2S
• Molecular Weight: 605.69 g/mol
• Exact Mass: 605.25
• IUPAC Name: 2-(dimethylamino)-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]acetamide
• SMILES: CN(C)C(C(=O)Nc1nnc(N[C@@H]2CCN(c3cccnn3)C2)s1)C1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1
• InChI: InChI=1S/C27H34F3N9O2S/c1-37(2)23(19-9-13-38(14-10-19)16-18-5-7-21(8-6-18)41-27(28,29)30)24(40)33-26-36-35-25(42-26)32-20-11-15-39(17-20)22-4-3-12-31-34-22/h3-8,12,19-20,23H,9-11,13-17H2,1-2H3,(H,32,35)(H,33,36,40)/t20-,23?/m1/s1
• InChIKey: KKZWJEXUILNPBK-PPUHSXQSSA-N
• XLogP: 3.70
• TPSA: 111.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.69
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]acetamide?

The IUPAC name of 2-(dimethylamino)-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]acetamide (CID 177337533) is 2-(dimethylamino)-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]acetamide.

What is the SMILES notation for 2-(dimethylamino)-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]acetamide?

The canonical SMILES for 2-(dimethylamino)-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]acetamide is CN(C)C(C(=O)Nc1nnc(N[C@@H]2CCN(c3cccnn3)C2)s1)C1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1.

What is the InChIKey of 2-(dimethylamino)-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]acetamide?

The InChIKey is KKZWJEXUILNPBK-PPUHSXQSSA-N. The full InChI is InChI=1S/C27H34F3N9O2S/c1-37(2)23(19-9-13-38(14-10-19)16-18-5-7-21(8-6-18)41-27(28,29)30)24(40)33-26-36-35-25(42-26)32-20-11-15-39(17-20)22-4-3-12-31-34-22/h3-8,12,19-20,23H,9-11,13-17H2,1-2H3,(H,32,35)(H,33,36,40)/t20-,23?/m1/s1.

What are the key properties of 2-(dimethylamino)-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]acetamide?

2-(dimethylamino)-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]acetamide has a molecular weight of 605.69 g/mol, XLogP of 3.70, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(dimethylamino)-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 177337533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).