[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[5-(difluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate

C23H18F4N8O3 — CID 162377576

About [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[5-(difluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate

[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[5-(difluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (PubChem CID 162377576) has the molecular formula C23H18F4N8O3 and a molecular weight of 530.44 g/mol. Its IUPAC name is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[5-(difluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.

Molecular Properties

• Compound Name: [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[5-(difluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
• PubChem CID: 162377576
• Molecular Formula: C23H18F4N8O3
• Molecular Weight: 530.44 g/mol
• Exact Mass: 530.14
• IUPAC Name: [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[5-(difluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
• SMILES: C[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)c3cncc(C(F)F)c3)cn2)nnn1C)c1cc(F)cnc1F
• InChI: InChI=1S/C23H18F4N8O3/c1-11(16-6-14(24)9-30-20(16)27)38-23(37)32-21-18(33-34-35(21)2)17-4-3-15(10-29-17)31-22(36)13-5-12(19(25)26)7-28-8-13/h3-11,19H,1-2H3,(H,31,36)(H,32,37)/t11-/m1/s1
• InChIKey: DGWQUSHFTDJXLC-LLVKDONJSA-N
• XLogP: 4.44
• TPSA: 136.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.44
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[5-(difluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?

The IUPAC name of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[5-(difluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (CID 162377576) is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[5-(difluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.

What is the SMILES notation for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[5-(difluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?

The canonical SMILES for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[5-(difluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is C[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)c3cncc(C(F)F)c3)cn2)nnn1C)c1cc(F)cnc1F.

What is the InChIKey of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[5-(difluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?

The InChIKey is DGWQUSHFTDJXLC-LLVKDONJSA-N. The full InChI is InChI=1S/C23H18F4N8O3/c1-11(16-6-14(24)9-30-20(16)27)38-23(37)32-21-18(33-34-35(21)2)17-4-3-15(10-29-17)31-22(36)13-5-12(19(25)26)7-28-8-13/h3-11,19H,1-2H3,(H,31,36)(H,32,37)/t11-/m1/s1.

What are the key properties of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[5-(difluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?

[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[5-(difluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate has a molecular weight of 530.44 g/mol, XLogP of 4.44, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[5-(difluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is sourced from PubChem (CID 162377576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).