2-[3-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-oxopropyl]-4-[2-(trifluoromethyl)pyrimidin-5-yl]benzonitrile

C25H20F5N5O3S — CID 149462419

About 2-[3-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-oxopropyl]-4-[2-(trifluoromethyl)pyrimidin-5-yl]benzonitrile

2-[3-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-oxopropyl]-4-[2-(trifluoromethyl)pyrimidin-5-yl]benzonitrile (PubChem CID 149462419) has the molecular formula C25H20F5N5O3S and a molecular weight of 565.52 g/mol. Its IUPAC name is 2-[3-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-oxopropyl]-4-[2-(trifluoromethyl)pyrimidin-5-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[3-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-oxopropyl]-4-[2-(trifluoromethyl)pyrimidin-5-yl]benzonitrile
• PubChem CID: 149462419
• Molecular Formula: C25H20F5N5O3S
• Molecular Weight: 565.52 g/mol
• Exact Mass: 565.12
• IUPAC Name: 2-[3-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-oxopropyl]-4-[2-(trifluoromethyl)pyrimidin-5-yl]benzonitrile
• SMILES: C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)nc3)ccc2C#N)N1S(=O)(=O)c1ccc(F)cn1
• InChI: InChI=1S/C25H20F5N5O3S/c1-14-20(27)9-21(35(14)39(37,38)23-7-5-19(26)13-32-23)22(36)6-4-15-8-16(2-3-17(15)10-31)18-11-33-24(34-12-18)25(28,29)30/h2-3,5,7-8,11-14,20-21H,4,6,9H2,1H3/t14-,20+,21-/m0/s1
• InChIKey: YZTOKMAZPSAKRL-DLPLYFIVSA-N
• XLogP: 4.26
• TPSA: 116.91 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.52
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[3-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-oxopropyl]-4-[2-(trifluoromethyl)pyrimidin-5-yl]benzonitrile (CID 149462419) is 2-[3-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-oxopropyl]-4-[2-(trifluoromethyl)pyrimidin-5-yl]benzonitrile.

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

The canonical SMILES for 2-[3-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-oxopropyl]-4-[2-(trifluoromethyl)pyrimidin-5-yl]benzonitrile is C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)nc3)ccc2C#N)N1S(=O)(=O)c1ccc(F)cn1.

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

The InChIKey is YZTOKMAZPSAKRL-DLPLYFIVSA-N. The full InChI is InChI=1S/C25H20F5N5O3S/c1-14-20(27)9-21(35(14)39(37,38)23-7-5-19(26)13-32-23)22(36)6-4-15-8-16(2-3-17(15)10-31)18-11-33-24(34-12-18)25(28,29)30/h2-3,5,7-8,11-14,20-21H,4,6,9H2,1H3/t14-,20+,21-/m0/s1.

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

2-[3-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-oxopropyl]-4-[2-(trifluoromethyl)pyrimidin-5-yl]benzonitrile has a molecular weight of 565.52 g/mol, XLogP of 4.26, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-oxopropyl]-4-[2-(trifluoromethyl)pyrimidin-5-yl]benzonitrile is sourced from PubChem (CID 149462419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).