3-[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one

C24H20ClF5N4O3S — CID 153014847

About 3-[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one

3-[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one (PubChem CID 153014847) has the molecular formula C24H20ClF5N4O3S and a molecular weight of 574.96 g/mol. Its IUPAC name is 3-[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one
• PubChem CID: 153014847
• Molecular Formula: C24H20ClF5N4O3S
• Molecular Weight: 574.96 g/mol
• Exact Mass: 574.09
• IUPAC Name: 3-[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one
• SMILES: C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)nc3)c(Cl)cn2)N1S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C24H20ClF5N4O3S/c1-13-20(27)9-21(34(13)38(36,37)17-5-2-15(26)3-6-17)22(35)7-4-16-8-18(19(25)12-31-16)14-10-32-23(33-11-14)24(28,29)30/h2-3,5-6,8,10-13,20-21H,4,7,9H2,1H3/t13-,20+,21-/m0/s1
• InChIKey: VATRONIWJAUBOS-DYXDTQHNSA-N
• XLogP: 5.04
• TPSA: 93.12 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.96
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one?

The IUPAC name of 3-[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one (CID 153014847) is 3-[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one.

What is the SMILES notation for 3-[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one?

The canonical SMILES for 3-[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one is C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)nc3)c(Cl)cn2)N1S(=O)(=O)c1ccc(F)cc1.

What is the InChIKey of 3-[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one?

The InChIKey is VATRONIWJAUBOS-DYXDTQHNSA-N. The full InChI is InChI=1S/C24H20ClF5N4O3S/c1-13-20(27)9-21(34(13)38(36,37)17-5-2-15(26)3-6-17)22(35)7-4-16-8-18(19(25)12-31-16)14-10-32-23(33-11-14)24(28,29)30/h2-3,5-6,8,10-13,20-21H,4,7,9H2,1H3/t13-,20+,21-/m0/s1.

What are the key properties of 3-[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one?

3-[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one has a molecular weight of 574.96 g/mol, XLogP of 5.04, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one is sourced from PubChem (CID 153014847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).