[(1R)-1-(3-fluorophenyl)ethyl] N-[4-[5-[(3-cyano-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-1-methylpyrazol-5-yl]carbamate

C25H23FN6O3 — CID 166129732

About [(1R)-1-(3-fluorophenyl)ethyl] N-[4-[5-[(3-cyano-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-1-methylpyrazol-5-yl]carbamate

[(1R)-1-(3-fluorophenyl)ethyl] N-[4-[5-[(3-cyano-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-1-methylpyrazol-5-yl]carbamate (PubChem CID 166129732) has the molecular formula C25H23FN6O3 and a molecular weight of 474.50 g/mol. Its IUPAC name is [(1R)-1-(3-fluorophenyl)ethyl] N-[4-[5-[(3-cyano-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-1-methylpyrazol-5-yl]carbamate.

Molecular Properties

• Compound Name: [(1R)-1-(3-fluorophenyl)ethyl] N-[4-[5-[(3-cyano-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-1-methylpyrazol-5-yl]carbamate
• PubChem CID: 166129732
• Molecular Formula: C25H23FN6O3
• Molecular Weight: 474.50 g/mol
• Exact Mass: 474.18
• IUPAC Name: [(1R)-1-(3-fluorophenyl)ethyl] N-[4-[5-[(3-cyano-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-1-methylpyrazol-5-yl]carbamate
• SMILES: C[C@@H](OC(=O)Nc1c(-c2ccc(C(=O)NC34CC(C#N)(C3)C4)cn2)cnn1C)c1cccc(F)c1
• InChI: InChI=1S/C25H23FN6O3/c1-15(16-4-3-5-18(26)8-16)35-23(34)30-21-19(10-29-32(21)2)20-7-6-17(9-28-20)22(33)31-25-11-24(12-25,13-25)14-27/h3-10,15H,11-13H2,1-2H3,(H,30,34)(H,31,33)/t15-,24?,25?/m1/s1
• InChIKey: DQMXWPBVLPRNNI-VDLWZEDESA-N
• XLogP: 4.11
• TPSA: 121.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.50
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(3-fluorophenyl)ethyl] N-[4-[5-[(3-cyano-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-1-methylpyrazol-5-yl]carbamate?

The IUPAC name of [(1R)-1-(3-fluorophenyl)ethyl] N-[4-[5-[(3-cyano-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-1-methylpyrazol-5-yl]carbamate (CID 166129732) is [(1R)-1-(3-fluorophenyl)ethyl] N-[4-[5-[(3-cyano-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-1-methylpyrazol-5-yl]carbamate.

What is the SMILES notation for [(1R)-1-(3-fluorophenyl)ethyl] N-[4-[5-[(3-cyano-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-1-methylpyrazol-5-yl]carbamate?

The canonical SMILES for [(1R)-1-(3-fluorophenyl)ethyl] N-[4-[5-[(3-cyano-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-1-methylpyrazol-5-yl]carbamate is C[C@@H](OC(=O)Nc1c(-c2ccc(C(=O)NC34CC(C#N)(C3)C4)cn2)cnn1C)c1cccc(F)c1.

What is the InChIKey of [(1R)-1-(3-fluorophenyl)ethyl] N-[4-[5-[(3-cyano-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-1-methylpyrazol-5-yl]carbamate?

The InChIKey is DQMXWPBVLPRNNI-VDLWZEDESA-N. The full InChI is InChI=1S/C25H23FN6O3/c1-15(16-4-3-5-18(26)8-16)35-23(34)30-21-19(10-29-32(21)2)20-7-6-17(9-28-20)22(33)31-25-11-24(12-25,13-25)14-27/h3-10,15H,11-13H2,1-2H3,(H,30,34)(H,31,33)/t15-,24?,25?/m1/s1.

What are the key properties of [(1R)-1-(3-fluorophenyl)ethyl] N-[4-[5-[(3-cyano-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-1-methylpyrazol-5-yl]carbamate?

[(1R)-1-(3-fluorophenyl)ethyl] N-[4-[5-[(3-cyano-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-1-methylpyrazol-5-yl]carbamate has a molecular weight of 474.50 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-(3-fluorophenyl)ethyl] N-[4-[5-[(3-cyano-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-1-methylpyrazol-5-yl]carbamate is sourced from PubChem (CID 166129732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).