[(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]pyrazin-2-yl]triazol-4-yl]carbamate

C21H16F4N10O3 — CID 162377627

About [(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]pyrazin-2-yl]triazol-4-yl]carbamate

[(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]pyrazin-2-yl]triazol-4-yl]carbamate (PubChem CID 162377627) has the molecular formula C21H16F4N10O3 and a molecular weight of 532.42 g/mol. Its IUPAC name is [(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]pyrazin-2-yl]triazol-4-yl]carbamate.

Molecular Properties

• Compound Name: [(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]pyrazin-2-yl]triazol-4-yl]carbamate
• PubChem CID: 162377627
• Molecular Formula: C21H16F4N10O3
• Molecular Weight: 532.42 g/mol
• Exact Mass: 532.13
• IUPAC Name: [(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]pyrazin-2-yl]triazol-4-yl]carbamate
• SMILES: C[C@@H](OC(=O)Nc1c(-c2cnc(NC(=O)c3cnc(C(F)(F)F)nc3)cn2)nnn1C)c1cccnc1F
• InChI: InChI=1S/C21H16F4N10O3/c1-10(12-4-3-5-26-16(12)22)38-20(37)32-17-15(33-34-35(17)2)13-8-28-14(9-27-13)31-18(36)11-6-29-19(30-7-11)21(23,24)25/h3-10H,1-2H3,(H,32,37)(H,28,31,36)/t10-/m1/s1
• InChIKey: PQJKDEBACDVROA-SNVBAGLBSA-N
• XLogP: 3.18
• TPSA: 162.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.42
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-fluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]pyrazin-2-yl]triazol-4-yl]carbamate?

The IUPAC name of [(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]pyrazin-2-yl]triazol-4-yl]carbamate (CID 162377627) is [(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]pyrazin-2-yl]triazol-4-yl]carbamate.

What is the SMILES notation for [(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]pyrazin-2-yl]triazol-4-yl]carbamate?

The canonical SMILES for [(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]pyrazin-2-yl]triazol-4-yl]carbamate is C[C@@H](OC(=O)Nc1c(-c2cnc(NC(=O)c3cnc(C(F)(F)F)nc3)cn2)nnn1C)c1cccnc1F.

What is the InChIKey of [(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]pyrazin-2-yl]triazol-4-yl]carbamate?

The InChIKey is PQJKDEBACDVROA-SNVBAGLBSA-N. The full InChI is InChI=1S/C21H16F4N10O3/c1-10(12-4-3-5-26-16(12)22)38-20(37)32-17-15(33-34-35(17)2)13-8-28-14(9-27-13)31-18(36)11-6-29-19(30-7-11)21(23,24)25/h3-10H,1-2H3,(H,32,37)(H,28,31,36)/t10-/m1/s1.

What are the key properties of [(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]pyrazin-2-yl]triazol-4-yl]carbamate?

[(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]pyrazin-2-yl]triazol-4-yl]carbamate has a molecular weight of 532.42 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]pyrazin-2-yl]triazol-4-yl]carbamate is sourced from PubChem (CID 162377627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).