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

C25H23F5N4O3S — CID 159941530

IUPAC1-[(2S,4R)-4-(fluoromethyl)-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one
SMILESC[C@@]1(CF)C[C@@H](C(=O)CCc2cc(-c3ccc(C(F)(F)F)nc3)ncn2)N(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C25H23F5N4O3S/c1-24(13-26)11-21(34(14-24)38(36,37)19-6-3-17(27)4-7-19)22(35)8-5-18-10-20(33-15-32-18)16-2-9-23(31-12-16)25(28,29)30/h2-4,6-7,9-10,12,15,21H,5,8,11,13-14H2,1H3/t21-,24-/m0/s1
InChIKeyRZPANVWFJTVIDB-URXFXBBRSA-N
MW554.54 g/mol
LogP4.64
Rot. Bonds8

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

1-[(2S,4R)-4-(fluoromethyl)-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one (PubChem CID 159941530) has the molecular formula C25H23F5N4O3S and a molecular weight of 554.54 g/mol. Its IUPAC name is 1-[(2S,4R)-4-(fluoromethyl)-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one.

Molecular Properties

Compound Name1-[(2S,4R)-4-(fluoromethyl)-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one
PubChem CID159941530
Molecular FormulaC25H23F5N4O3S
Molecular Weight554.54 g/mol
Exact Mass554.14
IUPAC Name1-[(2S,4R)-4-(fluoromethyl)-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one
SMILESC[C@@]1(CF)C[C@@H](C(=O)CCc2cc(-c3ccc(C(F)(F)F)nc3)ncn2)N(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C25H23F5N4O3S/c1-24(13-26)11-21(34(14-24)38(36,37)19-6-3-17(27)4-7-19)22(35)8-5-18-10-20(33-15-32-18)16-2-9-23(31-12-16)25(28,29)30/h2-4,6-7,9-10,12,15,21H,5,8,11,13-14H2,1H3/t21-,24-/m0/s1
InChIKeyRZPANVWFJTVIDB-URXFXBBRSA-N
XLogP4.64
TPSA93.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.54
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-4-(fluoromethyl)-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one?
The IUPAC name of 1-[(2S,4R)-4-(fluoromethyl)-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one (CID 159941530) is 1-[(2S,4R)-4-(fluoromethyl)-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one.
What is the SMILES notation for 1-[(2S,4R)-4-(fluoromethyl)-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one?
The canonical SMILES for 1-[(2S,4R)-4-(fluoromethyl)-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one is C[C@@]1(CF)C[C@@H](C(=O)CCc2cc(-c3ccc(C(F)(F)F)nc3)ncn2)N(S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of 1-[(2S,4R)-4-(fluoromethyl)-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one?
The InChIKey is RZPANVWFJTVIDB-URXFXBBRSA-N. The full InChI is InChI=1S/C25H23F5N4O3S/c1-24(13-26)11-21(34(14-24)38(36,37)19-6-3-17(27)4-7-19)22(35)8-5-18-10-20(33-15-32-18)16-2-9-23(31-12-16)25(28,29)30/h2-4,6-7,9-10,12,15,21H,5,8,11,13-14H2,1H3/t21-,24-/m0/s1.
What are the key properties of 1-[(2S,4R)-4-(fluoromethyl)-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one?
1-[(2S,4R)-4-(fluoromethyl)-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one has a molecular weight of 554.54 g/mol, XLogP of 4.64, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-4-(fluoromethyl)-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one is sourced from PubChem (CID 159941530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).