3-[5-cyclopropyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one

C27H24F4N4O3S — CID 157272899

About 3-[5-cyclopropyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one

3-[5-cyclopropyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one (PubChem CID 157272899) has the molecular formula C27H24F4N4O3S and a molecular weight of 560.57 g/mol. Its IUPAC name is 3-[5-cyclopropyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-[5-cyclopropyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one
• PubChem CID: 157272899
• Molecular Formula: C27H24F4N4O3S
• Molecular Weight: 560.57 g/mol
• Exact Mass: 560.15
• IUPAC Name: 3-[5-cyclopropyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one
• SMILES: O=C(CCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1C1CC1)[C@@H]1C2CC(C2)N1S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C27H24F4N4O3S/c28-19-4-6-21(7-5-19)39(37,38)35-20-9-17(10-20)25(35)24(36)8-3-16-11-23(32-14-22(16)15-1-2-15)18-12-33-26(34-13-18)27(29,30)31/h4-7,11-15,17,20,25H,1-3,8-10H2/t17?,20?,25-/m0/s1
• InChIKey: XGMJDHSPTHDNQR-ZPZJFZDTSA-N
• XLogP: 4.93
• TPSA: 93.12 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.57
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[5-cyclopropyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one?

The IUPAC name of 3-[5-cyclopropyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one (CID 157272899) is 3-[5-cyclopropyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one.

What is the SMILES notation for 3-[5-cyclopropyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one?

The canonical SMILES for 3-[5-cyclopropyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one is O=C(CCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1C1CC1)[C@@H]1C2CC(C2)N1S(=O)(=O)c1ccc(F)cc1.

What is the InChIKey of 3-[5-cyclopropyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one?

The InChIKey is XGMJDHSPTHDNQR-ZPZJFZDTSA-N. The full InChI is InChI=1S/C27H24F4N4O3S/c28-19-4-6-21(7-5-19)39(37,38)35-20-9-17(10-20)25(35)24(36)8-3-16-11-23(32-14-22(16)15-1-2-15)18-12-33-26(34-13-18)27(29,30)31/h4-7,11-15,17,20,25H,1-3,8-10H2/t17?,20?,25-/m0/s1.

What are the key properties of 3-[5-cyclopropyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one?

3-[5-cyclopropyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one has a molecular weight of 560.57 g/mol, XLogP of 4.93, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-cyclopropyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one is sourced from PubChem (CID 157272899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).