1-(6-bromo-3-pyridinyl)-3-[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]urea

C21H15BrF4N4O3 — CID 90039372

About 1-(6-bromo-3-pyridinyl)-3-[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]urea

1-(6-bromo-3-pyridinyl)-3-[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]urea (PubChem CID 90039372) has the molecular formula C21H15BrF4N4O3 and a molecular weight of 527.27 g/mol. Its IUPAC name is 1-(6-bromo-3-pyridinyl)-3-[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]urea.

Molecular Properties

• Compound Name: 1-(6-bromo-3-pyridinyl)-3-[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]urea
• PubChem CID: 90039372
• Molecular Formula: C21H15BrF4N4O3
• Molecular Weight: 527.27 g/mol
• Exact Mass: 526.03
• IUPAC Name: 1-(6-bromo-3-pyridinyl)-3-[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]urea
• SMILES: O=C(Nc1ccc(Br)nc1)N[C@]1(c2ccc(OC(F)(F)F)c(F)c2)CCOc2cccnc21
• InChI: InChI=1S/C21H15BrF4N4O3/c22-17-6-4-13(11-28-17)29-19(31)30-20(7-9-32-16-2-1-8-27-18(16)20)12-3-5-15(14(23)10-12)33-21(24,25)26/h1-6,8,10-11H,7,9H2,(H2,29,30,31)/t20-/m0/s1
• InChIKey: MCJMNLXXDINDPY-FQEVSTJZSA-N
• XLogP: 5.12
• TPSA: 85.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.27
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-3-pyridinyl)-3-[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]urea?

The IUPAC name of 1-(6-bromo-3-pyridinyl)-3-[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]urea (CID 90039372) is 1-(6-bromo-3-pyridinyl)-3-[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]urea.

What is the SMILES notation for 1-(6-bromo-3-pyridinyl)-3-[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]urea?

The canonical SMILES for 1-(6-bromo-3-pyridinyl)-3-[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]urea is O=C(Nc1ccc(Br)nc1)N[C@]1(c2ccc(OC(F)(F)F)c(F)c2)CCOc2cccnc21.

What is the InChIKey of 1-(6-bromo-3-pyridinyl)-3-[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]urea?

The InChIKey is MCJMNLXXDINDPY-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H15BrF4N4O3/c22-17-6-4-13(11-28-17)29-19(31)30-20(7-9-32-16-2-1-8-27-18(16)20)12-3-5-15(14(23)10-12)33-21(24,25)26/h1-6,8,10-11H,7,9H2,(H2,29,30,31)/t20-/m0/s1.

What are the key properties of 1-(6-bromo-3-pyridinyl)-3-[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]urea?

1-(6-bromo-3-pyridinyl)-3-[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]urea has a molecular weight of 527.27 g/mol, XLogP of 5.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-bromo-3-pyridinyl)-3-[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]urea is sourced from PubChem (CID 90039372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).