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

C21H21ClFN7O4 — CID 162377488

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

[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(1-fluoro-3-hydroxycyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (PubChem CID 162377488) has the molecular formula C21H21ClFN7O4 and a molecular weight of 489.90 g/mol. Its IUPAC name is [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(1-fluoro-3-hydroxycyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.

Molecular Properties

• Compound Name: [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(1-fluoro-3-hydroxycyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
• PubChem CID: 162377488
• Molecular Formula: C21H21ClFN7O4
• Molecular Weight: 489.90 g/mol
• Exact Mass: 489.13
• IUPAC Name: [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(1-fluoro-3-hydroxycyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
• SMILES: C[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)C3(F)CC(O)C3)cn2)nnn1C)c1cccnc1Cl
• InChI: InChI=1S/C21H21ClFN7O4/c1-11(14-4-3-7-24-17(14)22)34-20(33)27-18-16(28-29-30(18)2)15-6-5-12(10-25-15)26-19(32)21(23)8-13(31)9-21/h3-7,10-11,13,31H,8-9H2,1-2H3,(H,26,32)(H,27,33)/t11-,13?,21?/m1/s1
• InChIKey: YASXQYSNNQLDCZ-RDOHHJGLSA-N
• XLogP: 3.04
• TPSA: 144.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.90
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	3
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-[(1-fluoro-3-hydroxycyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?

The IUPAC name of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(1-fluoro-3-hydroxycyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (CID 162377488) is [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(1-fluoro-3-hydroxycyclobutanecarbonyl)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-fluoro-3-hydroxycyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?

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

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

The InChIKey is YASXQYSNNQLDCZ-RDOHHJGLSA-N. The full InChI is InChI=1S/C21H21ClFN7O4/c1-11(14-4-3-7-24-17(14)22)34-20(33)27-18-16(28-29-30(18)2)15-6-5-12(10-25-15)26-19(32)21(23)8-13(31)9-21/h3-7,10-11,13,31H,8-9H2,1-2H3,(H,26,32)(H,27,33)/t11-,13?,21?/m1/s1.

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

[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(1-fluoro-3-hydroxycyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate has a molecular weight of 489.90 g/mol, XLogP of 3.04, 6 rotatable bonds, 3 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-[(1-fluoro-3-hydroxycyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is sourced from PubChem (CID 162377488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).