2-bromo-1,1-difluoroethane;[8-(2,2-difluoroethyl)-5-oxa-8-azaspiro[3.5]nonan-2-yl]-[4-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]methanone;[4-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]-(5-oxa-8-azaspiro[3.5]nonan-2-yl)methanone

C66H85BrF4N12O4S2 — CID 167660318

About 2-bromo-1,1-difluoroethane;[8-(2,2-difluoroethyl)-5-oxa-8-azaspiro[3.5]nonan-2-yl]-[4-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]methanone;[4-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]-(5-oxa-8-azaspiro[3.5]nonan-2-yl)methanone

2-bromo-1,1-difluoroethane;[8-(2,2-difluoroethyl)-5-oxa-8-azaspiro[3.5]nonan-2-yl]-[4-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]methanone;[4-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]-(5-oxa-8-azaspiro[3.5]nonan-2-yl)methanone (PubChem CID 167660318) has the molecular formula C66H85BrF4N12O4S2 and a molecular weight of 1330.52 g/mol. Its IUPAC name is 2-bromo-1,1-difluoroethane;[8-(2,2-difluoroethyl)-5-oxa-8-azaspiro[3.5]nonan-2-yl]-[4-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]methanone;[4-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]-(5-oxa-8-azaspiro[3.5]nonan-2-yl)methanone.

Molecular Properties

• Compound Name: 2-bromo-1,1-difluoroethane;[8-(2,2-difluoroethyl)-5-oxa-8-azaspiro[3.5]nonan-2-yl]-[4-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]methanone;[4-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]-(5-oxa-8-azaspiro[3.5]nonan-2-yl)methanone
• PubChem CID: 167660318
• Molecular Formula: C66H85BrF4N12O4S2
• Molecular Weight: 1330.52 g/mol
• Exact Mass: 1328.54
• IUPAC Name: 2-bromo-1,1-difluoroethane;[8-(2,2-difluoroethyl)-5-oxa-8-azaspiro[3.5]nonan-2-yl]-[4-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]methanone;[4-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]-(5-oxa-8-azaspiro[3.5]nonan-2-yl)methanone
• SMILES: Cc1c(-c2[nH]c3sc(C4CCN(C(=O)C5CC6(C5)CN(CC(F)F)CCO6)CC4)c(C)c3c2C(C)C)cn2ncnc2c1C.Cc1c(-c2[nH]c3sc(C4CCN(C(=O)C5CC6(CNCCO6)C5)CC4)c(C)c3c2C(C)C)cn2ncnc2c1C.FC(F)CBr
• InChI: InChI=1S/C33H42F2N6O2S.C31H40N6O2S.C2H3BrF2/c1-18(2)26-27-21(5)29(44-31(27)38-28(26)24-14-41-30(36-17-37-41)20(4)19(24)3)22-6-8-40(9-7-22)32(42)23-12-33(13-23)16-39(10-11-43-33)15-25(34)35;1-17(2)24-25-20(5)27(40-29(25)35-26(24)23-14-37-28(33-16-34-37)19(4)18(23)3)21-6-9-36(10-7-21)30(38)22-12-31(13-22)15-32-8-11-39-31;3-1-2(4)5/h14,17-18,22-23,25,38H,6-13,15-16H2,1-5H3;14,16-17,21-22,32,35H,6-13,15H2,1-5H3;2H,1H2
• InChIKey: RVYWZHRSXZYNHM-UHFFFAOYSA-N
• XLogP: 13.55
• TPSA: 166.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1330.52
LogP ≤ 5	13.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1,1-difluoroethane;[8-(2,2-difluoroethyl)-5-oxa-8-azaspiro[3.5]nonan-2-yl]-[4-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]methanone;[4-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]-(5-oxa-8-azaspiro[3.5]nonan-2-yl)methanone?

The IUPAC name of 2-bromo-1,1-difluoroethane;[8-(2,2-difluoroethyl)-5-oxa-8-azaspiro[3.5]nonan-2-yl]-[4-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]methanone;[4-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]-(5-oxa-8-azaspiro[3.5]nonan-2-yl)methanone (CID 167660318) is 2-bromo-1,1-difluoroethane;[8-(2,2-difluoroethyl)-5-oxa-8-azaspiro[3.5]nonan-2-yl]-[4-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]methanone;[4-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]-(5-oxa-8-azaspiro[3.5]nonan-2-yl)methanone.

What is the SMILES notation for 2-bromo-1,1-difluoroethane;[8-(2,2-difluoroethyl)-5-oxa-8-azaspiro[3.5]nonan-2-yl]-[4-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]methanone;[4-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]-(5-oxa-8-azaspiro[3.5]nonan-2-yl)methanone?

The canonical SMILES for 2-bromo-1,1-difluoroethane;[8-(2,2-difluoroethyl)-5-oxa-8-azaspiro[3.5]nonan-2-yl]-[4-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]methanone;[4-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]-(5-oxa-8-azaspiro[3.5]nonan-2-yl)methanone is Cc1c(-c2[nH]c3sc(C4CCN(C(=O)C5CC6(C5)CN(CC(F)F)CCO6)CC4)c(C)c3c2C(C)C)cn2ncnc2c1C.Cc1c(-c2[nH]c3sc(C4CCN(C(=O)C5CC6(CNCCO6)C5)CC4)c(C)c3c2C(C)C)cn2ncnc2c1C.FC(F)CBr.

What is the InChIKey of 2-bromo-1,1-difluoroethane;[8-(2,2-difluoroethyl)-5-oxa-8-azaspiro[3.5]nonan-2-yl]-[4-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]methanone;[4-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]-(5-oxa-8-azaspiro[3.5]nonan-2-yl)methanone?

The InChIKey is RVYWZHRSXZYNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42F2N6O2S.C31H40N6O2S.C2H3BrF2/c1-18(2)26-27-21(5)29(44-31(27)38-28(26)24-14-41-30(36-17-37-41)20(4)19(24)3)22-6-8-40(9-7-22)32(42)23-12-33(13-23)16-39(10-11-43-33)15-25(34)35;1-17(2)24-25-20(5)27(40-29(25)35-26(24)23-14-37-28(33-16-34-37)19(4)18(23)3)21-6-9-36(10-7-21)30(38)22-12-31(13-22)15-32-8-11-39-31;3-1-2(4)5/h14,17-18,22-23,25,38H,6-13,15-16H2,1-5H3;14,16-17,21-22,32,35H,6-13,15H2,1-5H3;2H,1H2.

What are the key properties of 2-bromo-1,1-difluoroethane;[8-(2,2-difluoroethyl)-5-oxa-8-azaspiro[3.5]nonan-2-yl]-[4-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]methanone;[4-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]-(5-oxa-8-azaspiro[3.5]nonan-2-yl)methanone?

2-bromo-1,1-difluoroethane;[8-(2,2-difluoroethyl)-5-oxa-8-azaspiro[3.5]nonan-2-yl]-[4-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]methanone;[4-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]-(5-oxa-8-azaspiro[3.5]nonan-2-yl)methanone has a molecular weight of 1330.52 g/mol, XLogP of 13.55, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-1,1-difluoroethane;[8-(2,2-difluoroethyl)-5-oxa-8-azaspiro[3.5]nonan-2-yl]-[4-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]methanone;[4-[5-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]-(5-oxa-8-azaspiro[3.5]nonan-2-yl)methanone is sourced from PubChem (CID 167660318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).