N-[5-[2-[(1R,11R)-18-(difluoromethoxy)-13-oxo-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]ethynyl]-1,3,4-thiadiazol-2-yl]acetamide

C25H18F2N6O3S — CID 171805782

About N-[5-[2-[(1R,11R)-18-(difluoromethoxy)-13-oxo-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]ethynyl]-1,3,4-thiadiazol-2-yl]acetamide

N-[5-[2-[(1R,11R)-18-(difluoromethoxy)-13-oxo-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]ethynyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 171805782) has the molecular formula C25H18F2N6O3S and a molecular weight of 523.54 g/mol. Its IUPAC name is N-[5-[2-[(1R,11R)-18-(difluoromethoxy)-13-oxo-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]ethynyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[5-[2-[(1R,11R)-18-(difluoromethoxy)-13-oxo-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]ethynyl]-1,3,4-thiadiazol-2-yl]acetamide
• PubChem CID: 171805782
• Molecular Formula: C25H18F2N6O3S
• Molecular Weight: 523.54 g/mol
• Exact Mass: 523.13
• IUPAC Name: N-[5-[2-[(1R,11R)-18-(difluoromethoxy)-13-oxo-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]ethynyl]-1,3,4-thiadiazol-2-yl]acetamide
• SMILES: [2H]C([2H])([2H])N1C(=O)c2cccc(OC(F)F)c2[C@H]2C[C@@H]1c1nc3ccc(C#Cc4nnc(NC(C)=O)s4)cc3n12
• InChI: InChI=1S/C25H18F2N6O3S/c1-12(34)28-25-31-30-20(37-25)9-7-13-6-8-15-16(10-13)33-17-11-18(22(33)29-15)32(2)23(35)14-4-3-5-19(21(14)17)36-24(26)27/h3-6,8,10,17-18,24H,11H2,1-2H3,(H,28,31,34)/t17-,18-/m1/s1/i2D3
• InChIKey: OUFPXSFULOIRPW-VYJABQBDSA-N
• XLogP: 3.97
• TPSA: 102.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.54
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[(1R,11R)-18-(difluoromethoxy)-13-oxo-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]ethynyl]-1,3,4-thiadiazol-2-yl]acetamide?

The IUPAC name of N-[5-[2-[(1R,11R)-18-(difluoromethoxy)-13-oxo-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]ethynyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 171805782) is N-[5-[2-[(1R,11R)-18-(difluoromethoxy)-13-oxo-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]ethynyl]-1,3,4-thiadiazol-2-yl]acetamide.

What is the SMILES notation for N-[5-[2-[(1R,11R)-18-(difluoromethoxy)-13-oxo-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]ethynyl]-1,3,4-thiadiazol-2-yl]acetamide?

The canonical SMILES for N-[5-[2-[(1R,11R)-18-(difluoromethoxy)-13-oxo-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]ethynyl]-1,3,4-thiadiazol-2-yl]acetamide is [2H]C([2H])([2H])N1C(=O)c2cccc(OC(F)F)c2[C@H]2C[C@@H]1c1nc3ccc(C#Cc4nnc(NC(C)=O)s4)cc3n12.

What is the InChIKey of N-[5-[2-[(1R,11R)-18-(difluoromethoxy)-13-oxo-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]ethynyl]-1,3,4-thiadiazol-2-yl]acetamide?

The InChIKey is OUFPXSFULOIRPW-VYJABQBDSA-N. The full InChI is InChI=1S/C25H18F2N6O3S/c1-12(34)28-25-31-30-20(37-25)9-7-13-6-8-15-16(10-13)33-17-11-18(22(33)29-15)32(2)23(35)14-4-3-5-19(21(14)17)36-24(26)27/h3-6,8,10,17-18,24H,11H2,1-2H3,(H,28,31,34)/t17-,18-/m1/s1/i2D3.

What are the key properties of N-[5-[2-[(1R,11R)-18-(difluoromethoxy)-13-oxo-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]ethynyl]-1,3,4-thiadiazol-2-yl]acetamide?

N-[5-[2-[(1R,11R)-18-(difluoromethoxy)-13-oxo-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]ethynyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 523.54 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-[(1R,11R)-18-(difluoromethoxy)-13-oxo-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]ethynyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 171805782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).