[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[(6-chloropyridine-3-carbonyl)amino]pyrimidin-2-yl]-3-methyltriazol-4-yl]carbamate

C21H16ClF2N9O3 — CID 162377559

About [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[(6-chloropyridine-3-carbonyl)amino]pyrimidin-2-yl]-3-methyltriazol-4-yl]carbamate

[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[(6-chloropyridine-3-carbonyl)amino]pyrimidin-2-yl]-3-methyltriazol-4-yl]carbamate (PubChem CID 162377559) has the molecular formula C21H16ClF2N9O3 and a molecular weight of 515.87 g/mol. Its IUPAC name is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[(6-chloropyridine-3-carbonyl)amino]pyrimidin-2-yl]-3-methyltriazol-4-yl]carbamate.

Molecular Properties

• Compound Name: [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[(6-chloropyridine-3-carbonyl)amino]pyrimidin-2-yl]-3-methyltriazol-4-yl]carbamate
• PubChem CID: 162377559
• Molecular Formula: C21H16ClF2N9O3
• Molecular Weight: 515.87 g/mol
• Exact Mass: 515.10
• IUPAC Name: [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[(6-chloropyridine-3-carbonyl)amino]pyrimidin-2-yl]-3-methyltriazol-4-yl]carbamate
• SMILES: C[C@@H](OC(=O)Nc1c(-c2ncc(NC(=O)c3ccc(Cl)nc3)cn2)nnn1C)c1cc(F)cnc1F
• InChI: InChI=1S/C21H16ClF2N9O3/c1-10(14-5-12(23)7-26-17(14)24)36-21(35)30-19-16(31-32-33(19)2)18-27-8-13(9-28-18)29-20(34)11-3-4-15(22)25-6-11/h3-10H,1-2H3,(H,29,34)(H,30,35)/t10-/m1/s1
• InChIKey: YLQQOGNPDDNUPN-SNVBAGLBSA-N
• XLogP: 3.56
• TPSA: 149.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.87
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[(6-chloropyridine-3-carbonyl)amino]pyrimidin-2-yl]-3-methyltriazol-4-yl]carbamate?

The IUPAC name of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[(6-chloropyridine-3-carbonyl)amino]pyrimidin-2-yl]-3-methyltriazol-4-yl]carbamate (CID 162377559) is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[(6-chloropyridine-3-carbonyl)amino]pyrimidin-2-yl]-3-methyltriazol-4-yl]carbamate.

What is the SMILES notation for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[(6-chloropyridine-3-carbonyl)amino]pyrimidin-2-yl]-3-methyltriazol-4-yl]carbamate?

The canonical SMILES for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[(6-chloropyridine-3-carbonyl)amino]pyrimidin-2-yl]-3-methyltriazol-4-yl]carbamate is C[C@@H](OC(=O)Nc1c(-c2ncc(NC(=O)c3ccc(Cl)nc3)cn2)nnn1C)c1cc(F)cnc1F.

What is the InChIKey of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[(6-chloropyridine-3-carbonyl)amino]pyrimidin-2-yl]-3-methyltriazol-4-yl]carbamate?

The InChIKey is YLQQOGNPDDNUPN-SNVBAGLBSA-N. The full InChI is InChI=1S/C21H16ClF2N9O3/c1-10(14-5-12(23)7-26-17(14)24)36-21(35)30-19-16(31-32-33(19)2)18-27-8-13(9-28-18)29-20(34)11-3-4-15(22)25-6-11/h3-10H,1-2H3,(H,29,34)(H,30,35)/t10-/m1/s1.

What are the key properties of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[(6-chloropyridine-3-carbonyl)amino]pyrimidin-2-yl]-3-methyltriazol-4-yl]carbamate?

[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[(6-chloropyridine-3-carbonyl)amino]pyrimidin-2-yl]-3-methyltriazol-4-yl]carbamate has a molecular weight of 515.87 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[(6-chloropyridine-3-carbonyl)amino]pyrimidin-2-yl]-3-methyltriazol-4-yl]carbamate is sourced from PubChem (CID 162377559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).