1-(2-fluoro-5-methyl-4-pyridinyl)ethyl N-[5-[5-[(3,3-difluorocyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate

C22H22F3N7O3 — CID 162377939

About 1-(2-fluoro-5-methyl-4-pyridinyl)ethyl N-[5-[5-[(3,3-difluorocyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate

1-(2-fluoro-5-methyl-4-pyridinyl)ethyl N-[5-[5-[(3,3-difluorocyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (PubChem CID 162377939) has the molecular formula C22H22F3N7O3 and a molecular weight of 489.46 g/mol. Its IUPAC name is 1-(2-fluoro-5-methyl-4-pyridinyl)ethyl N-[5-[5-[(3,3-difluorocyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.

Molecular Properties

• Compound Name: 1-(2-fluoro-5-methyl-4-pyridinyl)ethyl N-[5-[5-[(3,3-difluorocyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
• PubChem CID: 162377939
• Molecular Formula: C22H22F3N7O3
• Molecular Weight: 489.46 g/mol
• Exact Mass: 489.17
• IUPAC Name: 1-(2-fluoro-5-methyl-4-pyridinyl)ethyl N-[5-[5-[(3,3-difluorocyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
• SMILES: Cc1cnc(F)cc1C(C)OC(=O)Nc1c(-c2ccc(NC(=O)C3CC(F)(F)C3)cn2)nnn1C
• InChI: InChI=1S/C22H22F3N7O3/c1-11-9-27-17(23)6-15(11)12(2)35-21(34)29-19-18(30-31-32(19)3)16-5-4-14(10-26-16)28-20(33)13-7-22(24,25)8-13/h4-6,9-10,12-13H,7-8H2,1-3H3,(H,28,33)(H,29,34)
• InChIKey: NCPGWPSTRZGJCR-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 123.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.46
LogP ≤ 5	4.01
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 1-(2-fluoro-5-methyl-4-pyridinyl)ethyl N-[5-[5-[(3,3-difluorocyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?

The IUPAC name of 1-(2-fluoro-5-methyl-4-pyridinyl)ethyl N-[5-[5-[(3,3-difluorocyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (CID 162377939) is 1-(2-fluoro-5-methyl-4-pyridinyl)ethyl N-[5-[5-[(3,3-difluorocyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.

What is the SMILES notation for 1-(2-fluoro-5-methyl-4-pyridinyl)ethyl N-[5-[5-[(3,3-difluorocyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?

The canonical SMILES for 1-(2-fluoro-5-methyl-4-pyridinyl)ethyl N-[5-[5-[(3,3-difluorocyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is Cc1cnc(F)cc1C(C)OC(=O)Nc1c(-c2ccc(NC(=O)C3CC(F)(F)C3)cn2)nnn1C.

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

The InChIKey is NCPGWPSTRZGJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N7O3/c1-11-9-27-17(23)6-15(11)12(2)35-21(34)29-19-18(30-31-32(19)3)16-5-4-14(10-26-16)28-20(33)13-7-22(24,25)8-13/h4-6,9-10,12-13H,7-8H2,1-3H3,(H,28,33)(H,29,34).

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

1-(2-fluoro-5-methyl-4-pyridinyl)ethyl N-[5-[5-[(3,3-difluorocyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate has a molecular weight of 489.46 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-fluoro-5-methyl-4-pyridinyl)ethyl N-[5-[5-[(3,3-difluorocyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is sourced from PubChem (CID 162377939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).