1-[(1R,3S,4S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-3-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one

C25H22F4N4O3S — CID 147639900

About 1-[(1R,3S,4S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-3-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one

1-[(1R,3S,4S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-3-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one (PubChem CID 147639900) has the molecular formula C25H22F4N4O3S and a molecular weight of 534.54 g/mol. Its IUPAC name is 1-[(1R,3S,4S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-3-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[(1R,3S,4S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-3-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one
• PubChem CID: 147639900
• Molecular Formula: C25H22F4N4O3S
• Molecular Weight: 534.54 g/mol
• Exact Mass: 534.13
• IUPAC Name: 1-[(1R,3S,4S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-3-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one
• SMILES: O=C(CCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)[C@@H]1[C@H]2CC[C@H](C2)N1S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C25H22F4N4O3S/c26-17-3-7-20(8-4-17)37(35,36)33-19-6-1-15(11-19)24(33)22(34)9-5-18-12-21(32-14-31-18)16-2-10-23(30-13-16)25(27,28)29/h2-4,7-8,10,12-15,19,24H,1,5-6,9,11H2/t15-,19+,24-/m0/s1
• InChIKey: GHKDPTQTLGZQKT-BQMFCVJUSA-N
• XLogP: 4.44
• TPSA: 93.12 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.54
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3S,4S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-3-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one?

The IUPAC name of 1-[(1R,3S,4S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-3-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one (CID 147639900) is 1-[(1R,3S,4S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-3-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one.

What is the SMILES notation for 1-[(1R,3S,4S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-3-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one?

The canonical SMILES for 1-[(1R,3S,4S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-3-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one is O=C(CCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)[C@@H]1[C@H]2CC[C@H](C2)N1S(=O)(=O)c1ccc(F)cc1.

What is the InChIKey of 1-[(1R,3S,4S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-3-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one?

The InChIKey is GHKDPTQTLGZQKT-BQMFCVJUSA-N. The full InChI is InChI=1S/C25H22F4N4O3S/c26-17-3-7-20(8-4-17)37(35,36)33-19-6-1-15(11-19)24(33)22(34)9-5-18-12-21(32-14-31-18)16-2-10-23(30-13-16)25(27,28)29/h2-4,7-8,10,12-15,19,24H,1,5-6,9,11H2/t15-,19+,24-/m0/s1.

What are the key properties of 1-[(1R,3S,4S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-3-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one?

1-[(1R,3S,4S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-3-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one has a molecular weight of 534.54 g/mol, XLogP of 4.44, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,3S,4S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-3-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one is sourced from PubChem (CID 147639900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).