5-(2-chloro-5-fluoro-3-pyridinyl)-1-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-2-azabicyclo[3.1.0]hexan-3-yl]propyl]pyrimidine-2,4-dione

C24H21ClF4N4O2 — CID 151668625

About 5-(2-chloro-5-fluoro-3-pyridinyl)-1-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-2-azabicyclo[3.1.0]hexan-3-yl]propyl]pyrimidine-2,4-dione

5-(2-chloro-5-fluoro-3-pyridinyl)-1-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-2-azabicyclo[3.1.0]hexan-3-yl]propyl]pyrimidine-2,4-dione (PubChem CID 151668625) has the molecular formula C24H21ClF4N4O2 and a molecular weight of 508.90 g/mol. Its IUPAC name is 5-(2-chloro-5-fluoro-3-pyridinyl)-1-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-2-azabicyclo[3.1.0]hexan-3-yl]propyl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-(2-chloro-5-fluoro-3-pyridinyl)-1-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-2-azabicyclo[3.1.0]hexan-3-yl]propyl]pyrimidine-2,4-dione
• PubChem CID: 151668625
• Molecular Formula: C24H21ClF4N4O2
• Molecular Weight: 508.90 g/mol
• Exact Mass: 508.13
• IUPAC Name: 5-(2-chloro-5-fluoro-3-pyridinyl)-1-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-2-azabicyclo[3.1.0]hexan-3-yl]propyl]pyrimidine-2,4-dione
• SMILES: O=c1[nH]c(=O)n(CCCC2C[C@@H]3C[C@]3(c3ccc(C(F)(F)F)cc3)N2)cc1-c1cc(F)cnc1Cl
• InChI: InChI=1S/C24H21ClF4N4O2/c25-20-18(9-16(26)11-30-20)19-12-33(22(35)31-21(19)34)7-1-2-17-8-15-10-23(15,32-17)13-3-5-14(6-4-13)24(27,28)29/h3-6,9,11-12,15,17,32H,1-2,7-8,10H2,(H,31,34,35)/t15-,17?,23-/m1/s1
• InChIKey: QYBHWDFIAHEFJW-SWNJZGHLSA-N
• XLogP: 4.47
• TPSA: 79.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.90
LogP ≤ 5	4.47
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 5-(2-chloro-5-fluoro-3-pyridinyl)-1-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-2-azabicyclo[3.1.0]hexan-3-yl]propyl]pyrimidine-2,4-dione?

The IUPAC name of 5-(2-chloro-5-fluoro-3-pyridinyl)-1-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-2-azabicyclo[3.1.0]hexan-3-yl]propyl]pyrimidine-2,4-dione (CID 151668625) is 5-(2-chloro-5-fluoro-3-pyridinyl)-1-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-2-azabicyclo[3.1.0]hexan-3-yl]propyl]pyrimidine-2,4-dione.

What is the SMILES notation for 5-(2-chloro-5-fluoro-3-pyridinyl)-1-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-2-azabicyclo[3.1.0]hexan-3-yl]propyl]pyrimidine-2,4-dione?

The canonical SMILES for 5-(2-chloro-5-fluoro-3-pyridinyl)-1-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-2-azabicyclo[3.1.0]hexan-3-yl]propyl]pyrimidine-2,4-dione is O=c1[nH]c(=O)n(CCCC2C[C@@H]3C[C@]3(c3ccc(C(F)(F)F)cc3)N2)cc1-c1cc(F)cnc1Cl.

What is the InChIKey of 5-(2-chloro-5-fluoro-3-pyridinyl)-1-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-2-azabicyclo[3.1.0]hexan-3-yl]propyl]pyrimidine-2,4-dione?

The InChIKey is QYBHWDFIAHEFJW-SWNJZGHLSA-N. The full InChI is InChI=1S/C24H21ClF4N4O2/c25-20-18(9-16(26)11-30-20)19-12-33(22(35)31-21(19)34)7-1-2-17-8-15-10-23(15,32-17)13-3-5-14(6-4-13)24(27,28)29/h3-6,9,11-12,15,17,32H,1-2,7-8,10H2,(H,31,34,35)/t15-,17?,23-/m1/s1.

What are the key properties of 5-(2-chloro-5-fluoro-3-pyridinyl)-1-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-2-azabicyclo[3.1.0]hexan-3-yl]propyl]pyrimidine-2,4-dione?

5-(2-chloro-5-fluoro-3-pyridinyl)-1-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-2-azabicyclo[3.1.0]hexan-3-yl]propyl]pyrimidine-2,4-dione has a molecular weight of 508.90 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-chloro-5-fluoro-3-pyridinyl)-1-[3-[(1S,5R)-1-[4-(trifluoromethyl)phenyl]-2-azabicyclo[3.1.0]hexan-3-yl]propyl]pyrimidine-2,4-dione is sourced from PubChem (CID 151668625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).