3-[2-cyclopropyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]-1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one

C26H23F4N5O3S — CID 147864080

About 3-[2-cyclopropyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]-1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one

3-[2-cyclopropyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]-1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one (PubChem CID 147864080) has the molecular formula C26H23F4N5O3S and a molecular weight of 561.56 g/mol. Its IUPAC name is 3-[2-cyclopropyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]-1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-[2-cyclopropyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]-1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one
• PubChem CID: 147864080
• Molecular Formula: C26H23F4N5O3S
• Molecular Weight: 561.56 g/mol
• Exact Mass: 561.15
• IUPAC Name: 3-[2-cyclopropyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]-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)nc(C2CC2)n1)[C@@H]1C2CC(C2)N1S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C26H23F4N5O3S/c27-17-3-6-20(7-4-17)39(37,38)35-19-9-15(10-19)23(35)22(36)8-5-18-11-21(34-24(33-18)14-1-2-14)16-12-31-25(32-13-16)26(28,29)30/h3-4,6-7,11-15,19,23H,1-2,5,8-10H2/t15?,19?,23-/m0/s1
• InChIKey: HXHBPOATGWKQAV-LTSZJICASA-N
• XLogP: 4.32
• TPSA: 106.01 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.56
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[2-cyclopropyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]-1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one?

The IUPAC name of 3-[2-cyclopropyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]-1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one (CID 147864080) is 3-[2-cyclopropyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]-1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one.

What is the SMILES notation for 3-[2-cyclopropyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]-1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one?

The canonical SMILES for 3-[2-cyclopropyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]-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)nc(C2CC2)n1)[C@@H]1C2CC(C2)N1S(=O)(=O)c1ccc(F)cc1.

What is the InChIKey of 3-[2-cyclopropyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]-1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one?

The InChIKey is HXHBPOATGWKQAV-LTSZJICASA-N. The full InChI is InChI=1S/C26H23F4N5O3S/c27-17-3-6-20(7-4-17)39(37,38)35-19-9-15(10-19)23(35)22(36)8-5-18-11-21(34-24(33-18)14-1-2-14)16-12-31-25(32-13-16)26(28,29)30/h3-4,6-7,11-15,19,23H,1-2,5,8-10H2/t15?,19?,23-/m0/s1.

What are the key properties of 3-[2-cyclopropyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]-1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one?

3-[2-cyclopropyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]-1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one has a molecular weight of 561.56 g/mol, XLogP of 4.32, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-cyclopropyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]-1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one is sourced from PubChem (CID 147864080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).