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

C23H23F2N9O3 — CID 162377605

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

[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[(4-cyanopiperidine-4-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (PubChem CID 162377605) has the molecular formula C23H23F2N9O3 and a molecular weight of 511.49 g/mol. Its IUPAC name is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[(4-cyanopiperidine-4-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.

Molecular Properties

• Compound Name: [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[(4-cyanopiperidine-4-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
• PubChem CID: 162377605
• Molecular Formula: C23H23F2N9O3
• Molecular Weight: 511.49 g/mol
• Exact Mass: 511.19
• IUPAC Name: [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[(4-cyanopiperidine-4-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
• SMILES: C[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)C3(C#N)CCNCC3)cn2)nnn1C)c1cc(F)cnc1F
• InChI: InChI=1S/C23H23F2N9O3/c1-13(16-9-14(24)10-29-19(16)25)37-22(36)31-20-18(32-33-34(20)2)17-4-3-15(11-28-17)30-21(35)23(12-26)5-7-27-8-6-23/h3-4,9-11,13,27H,5-8H2,1-2H3,(H,30,35)(H,31,36)/t13-/m1/s1
• InChIKey: JKZYPSZIDSJTOE-CYBMUJFWSA-N
• XLogP: 2.69
• TPSA: 159.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.49
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	3
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-[(4-cyanopiperidine-4-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?

The IUPAC name of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[(4-cyanopiperidine-4-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (CID 162377605) is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[(4-cyanopiperidine-4-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.

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

The canonical SMILES for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[(4-cyanopiperidine-4-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is C[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)C3(C#N)CCNCC3)cn2)nnn1C)c1cc(F)cnc1F.

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

The InChIKey is JKZYPSZIDSJTOE-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H23F2N9O3/c1-13(16-9-14(24)10-29-19(16)25)37-22(36)31-20-18(32-33-34(20)2)17-4-3-15(11-28-17)30-21(35)23(12-26)5-7-27-8-6-23/h3-4,9-11,13,27H,5-8H2,1-2H3,(H,30,35)(H,31,36)/t13-/m1/s1.

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

[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[(4-cyanopiperidine-4-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate has a molecular weight of 511.49 g/mol, XLogP of 2.69, 6 rotatable bonds, 3 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-[(4-cyanopiperidine-4-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is sourced from PubChem (CID 162377605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).