[(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[5-[5-[(4-fluorobicyclo[2.1.1]hexane-2-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate

C23H23F2N7O3 — CID 162377548

About [(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[5-[5-[(4-fluorobicyclo[2.1.1]hexane-2-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate

[(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[5-[5-[(4-fluorobicyclo[2.1.1]hexane-2-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (PubChem CID 162377548) has the molecular formula C23H23F2N7O3 and a molecular weight of 483.48 g/mol. Its IUPAC name is [(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[5-[5-[(4-fluorobicyclo[2.1.1]hexane-2-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.

Molecular Properties

• Compound Name: [(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[5-[5-[(4-fluorobicyclo[2.1.1]hexane-2-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
• PubChem CID: 162377548
• Molecular Formula: C23H23F2N7O3
• Molecular Weight: 483.48 g/mol
• Exact Mass: 483.18
• IUPAC Name: [(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[5-[5-[(4-fluorobicyclo[2.1.1]hexane-2-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
• SMILES: C[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)C3CC4(F)CC3C4)cn2)nnn1C)c1cccnc1F
• InChI: InChI=1S/C23H23F2N7O3/c1-12(15-4-3-7-26-19(15)24)35-22(34)29-20-18(30-31-32(20)2)17-6-5-14(11-27-17)28-21(33)16-10-23(25)8-13(16)9-23/h3-7,11-13,16H,8-10H2,1-2H3,(H,28,33)(H,29,34)/t12-,13?,16?,23?/m1/s1
• InChIKey: NDNXYHDSPJEPBS-LBPBKKBVSA-N
• XLogP: 3.80
• TPSA: 123.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.48
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[5-[5-[(4-fluorobicyclo[2.1.1]hexane-2-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?

The IUPAC name of [(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[5-[5-[(4-fluorobicyclo[2.1.1]hexane-2-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (CID 162377548) is [(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[5-[5-[(4-fluorobicyclo[2.1.1]hexane-2-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.

What is the SMILES notation for [(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[5-[5-[(4-fluorobicyclo[2.1.1]hexane-2-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?

The canonical SMILES for [(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[5-[5-[(4-fluorobicyclo[2.1.1]hexane-2-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is C[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)C3CC4(F)CC3C4)cn2)nnn1C)c1cccnc1F.

What is the InChIKey of [(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[5-[5-[(4-fluorobicyclo[2.1.1]hexane-2-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?

The InChIKey is NDNXYHDSPJEPBS-LBPBKKBVSA-N. The full InChI is InChI=1S/C23H23F2N7O3/c1-12(15-4-3-7-26-19(15)24)35-22(34)29-20-18(30-31-32(20)2)17-6-5-14(11-27-17)28-21(33)16-10-23(25)8-13(16)9-23/h3-7,11-13,16H,8-10H2,1-2H3,(H,28,33)(H,29,34)/t12-,13?,16?,23?/m1/s1.

What are the key properties of [(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[5-[5-[(4-fluorobicyclo[2.1.1]hexane-2-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?

[(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[5-[5-[(4-fluorobicyclo[2.1.1]hexane-2-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate has a molecular weight of 483.48 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[5-[5-[(4-fluorobicyclo[2.1.1]hexane-2-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is sourced from PubChem (CID 162377548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).