[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[[1-(fluoromethyl)cyclopropanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate

C21H21ClFN7O3 — CID 162377536

About [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[[1-(fluoromethyl)cyclopropanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate

[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[[1-(fluoromethyl)cyclopropanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (PubChem CID 162377536) has the molecular formula C21H21ClFN7O3 and a molecular weight of 473.90 g/mol. Its IUPAC name is [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[[1-(fluoromethyl)cyclopropanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.

Molecular Properties

• Compound Name: [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[[1-(fluoromethyl)cyclopropanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
• PubChem CID: 162377536
• Molecular Formula: C21H21ClFN7O3
• Molecular Weight: 473.90 g/mol
• Exact Mass: 473.14
• IUPAC Name: [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[[1-(fluoromethyl)cyclopropanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
• SMILES: C[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)C3(CF)CC3)cn2)nnn1C)c1cccnc1Cl
• InChI: InChI=1S/C21H21ClFN7O3/c1-12(14-4-3-9-24-17(14)22)33-20(32)27-18-16(28-29-30(18)2)15-6-5-13(10-25-15)26-19(31)21(11-23)7-8-21/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,26,31)(H,27,32)/t12-/m1/s1
• InChIKey: WWXGBIIWPRFIBD-GFCCVEGCSA-N
• XLogP: 3.92
• TPSA: 123.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.90
LogP ≤ 5	3.92
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-chloro-3-pyridinyl)ethyl] N-[5-[5-[[1-(fluoromethyl)cyclopropanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?

The IUPAC name of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[[1-(fluoromethyl)cyclopropanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (CID 162377536) is [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[[1-(fluoromethyl)cyclopropanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.

What is the SMILES notation for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[[1-(fluoromethyl)cyclopropanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?

The canonical SMILES for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[[1-(fluoromethyl)cyclopropanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is C[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)C3(CF)CC3)cn2)nnn1C)c1cccnc1Cl.

What is the InChIKey of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[[1-(fluoromethyl)cyclopropanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?

The InChIKey is WWXGBIIWPRFIBD-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H21ClFN7O3/c1-12(14-4-3-9-24-17(14)22)33-20(32)27-18-16(28-29-30(18)2)15-6-5-13(10-25-15)26-19(31)21(11-23)7-8-21/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,26,31)(H,27,32)/t12-/m1/s1.

What are the key properties of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[[1-(fluoromethyl)cyclopropanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?

[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[[1-(fluoromethyl)cyclopropanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate has a molecular weight of 473.90 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[[1-(fluoromethyl)cyclopropanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is sourced from PubChem (CID 162377536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).