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

C26H23ClF2N8O3 — CID 162377660

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

[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(3,3-difluoro-1-pyridin-3-ylcyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (PubChem CID 162377660) has the molecular formula C26H23ClF2N8O3 and a molecular weight of 568.97 g/mol. Its IUPAC name is [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(3,3-difluoro-1-pyridin-3-ylcyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.

Molecular Properties

• Compound Name: [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(3,3-difluoro-1-pyridin-3-ylcyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
• PubChem CID: 162377660
• Molecular Formula: C26H23ClF2N8O3
• Molecular Weight: 568.97 g/mol
• Exact Mass: 568.15
• IUPAC Name: [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(3,3-difluoro-1-pyridin-3-ylcyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
• SMILES: C[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)C3(c4cccnc4)CC(F)(F)C3)cn2)nnn1C)c1cccnc1Cl
• InChI: InChI=1S/C26H23ClF2N8O3/c1-15(18-6-4-10-31-21(18)27)40-24(39)34-22-20(35-36-37(22)2)19-8-7-17(12-32-19)33-23(38)25(13-26(28,29)14-25)16-5-3-9-30-11-16/h3-12,15H,13-14H2,1-2H3,(H,33,38)(H,34,39)/t15-/m1/s1
• InChIKey: DHLIRJJSDFAEOO-OAHLLOKOSA-N
• XLogP: 4.94
• TPSA: 136.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.97
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[(3,3-difluoro-1-pyridin-3-ylcyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?

The IUPAC name of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(3,3-difluoro-1-pyridin-3-ylcyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (CID 162377660) is [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(3,3-difluoro-1-pyridin-3-ylcyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.

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

The canonical SMILES for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(3,3-difluoro-1-pyridin-3-ylcyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is C[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)C3(c4cccnc4)CC(F)(F)C3)cn2)nnn1C)c1cccnc1Cl.

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

The InChIKey is DHLIRJJSDFAEOO-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H23ClF2N8O3/c1-15(18-6-4-10-31-21(18)27)40-24(39)34-22-20(35-36-37(22)2)19-8-7-17(12-32-19)33-23(38)25(13-26(28,29)14-25)16-5-3-9-30-11-16/h3-12,15H,13-14H2,1-2H3,(H,33,38)(H,34,39)/t15-/m1/s1.

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

[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(3,3-difluoro-1-pyridin-3-ylcyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate has a molecular weight of 568.97 g/mol, XLogP of 4.94, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(3,3-difluoro-1-pyridin-3-ylcyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is sourced from PubChem (CID 162377660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).