1-[5-fluoro-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-3-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one

C25H21F5N4O3S — CID 152803547

IUPAC1-[5-fluoro-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-3-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one
SMILESO=C(CCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)C1C2CC(CC2F)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C25H21F5N4O3S/c26-15-2-5-18(6-3-15)38(36,37)34-17-10-19(20(27)11-17)24(34)22(35)7-4-16-9-21(33-13-32-16)14-1-8-23(31-12-14)25(28,29)30/h1-3,5-6,8-9,12-13,17,19-20,24H,4,7,10-11H2
InChIKeySOVYGWJZOSUOMD-UHFFFAOYSA-N
MW552.53 g/mol
LogP4.39
Rot. Bonds7

About 1-[5-fluoro-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-[5-fluoro-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 152803547) has the molecular formula C25H21F5N4O3S and a molecular weight of 552.53 g/mol. Its IUPAC name is 1-[5-fluoro-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 Name1-[5-fluoro-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 CID152803547
Molecular FormulaC25H21F5N4O3S
Molecular Weight552.53 g/mol
Exact Mass552.13
IUPAC Name1-[5-fluoro-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-3-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one
SMILESO=C(CCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)C1C2CC(CC2F)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C25H21F5N4O3S/c26-15-2-5-18(6-3-15)38(36,37)34-17-10-19(20(27)11-17)24(34)22(35)7-4-16-9-21(33-13-32-16)14-1-8-23(31-12-14)25(28,29)30/h1-3,5-6,8-9,12-13,17,19-20,24H,4,7,10-11H2
InChIKeySOVYGWJZOSUOMD-UHFFFAOYSA-N
XLogP4.39
TPSA93.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.53
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[5-fluoro-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-3-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-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-[5-fluoro-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 152803547) is 1-[5-fluoro-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-[5-fluoro-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-[5-fluoro-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)C1C2CC(CC2F)N1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 1-[5-fluoro-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 SOVYGWJZOSUOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F5N4O3S/c26-15-2-5-18(6-3-15)38(36,37)34-17-10-19(20(27)11-17)24(34)22(35)7-4-16-9-21(33-13-32-16)14-1-8-23(31-12-14)25(28,29)30/h1-3,5-6,8-9,12-13,17,19-20,24H,4,7,10-11H2.
What are the key properties of 1-[5-fluoro-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-[5-fluoro-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 552.53 g/mol, XLogP of 4.39, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-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 152803547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).