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

C24H25ClFN5O3S — CID 158950465

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

1-[(2S,4R,5S)-1-[(5-chloro-2-pyridinyl)sulfonyl]-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-(2-methylpyrimidin-5-yl)-4-pyridinyl]propan-1-one (PubChem CID 158950465) has the molecular formula C24H25ClFN5O3S and a molecular weight of 518.01 g/mol. Its IUPAC name is 1-[(2S,4R,5S)-1-[(5-chloro-2-pyridinyl)sulfonyl]-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-(2-methylpyrimidin-5-yl)-4-pyridinyl]propan-1-one.

Molecular Properties

• Compound Name: 1-[(2S,4R,5S)-1-[(5-chloro-2-pyridinyl)sulfonyl]-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-(2-methylpyrimidin-5-yl)-4-pyridinyl]propan-1-one
• PubChem CID: 158950465
• Molecular Formula: C24H25ClFN5O3S
• Molecular Weight: 518.01 g/mol
• Exact Mass: 517.14
• IUPAC Name: 1-[(2S,4R,5S)-1-[(5-chloro-2-pyridinyl)sulfonyl]-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-(2-methylpyrimidin-5-yl)-4-pyridinyl]propan-1-one
• SMILES: Cc1ncc(-c2cc(CCC(=O)[C@@H]3C[C@@H](F)[C@H](C)N3S(=O)(=O)c3ccc(Cl)cn3)c(C)cn2)cn1
• InChI: InChI=1S/C24H25ClFN5O3S/c1-14-10-29-21(18-11-27-16(3)28-12-18)8-17(14)4-6-23(32)22-9-20(26)15(2)31(22)35(33,34)24-7-5-19(25)13-30-24/h5,7-8,10-13,15,20,22H,4,6,9H2,1-3H3/t15-,20+,22-/m0/s1
• InChIKey: GPEAUJNGRQSUTK-GNSUPJDDSA-N
• XLogP: 3.90
• TPSA: 106.01 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.01
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[(2S,4R,5S)-1-[(5-chloro-2-pyridinyl)sulfonyl]-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-(2-methylpyrimidin-5-yl)-4-pyridinyl]propan-1-one (CID 158950465) is 1-[(2S,4R,5S)-1-[(5-chloro-2-pyridinyl)sulfonyl]-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-(2-methylpyrimidin-5-yl)-4-pyridinyl]propan-1-one.

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

The canonical SMILES for 1-[(2S,4R,5S)-1-[(5-chloro-2-pyridinyl)sulfonyl]-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-(2-methylpyrimidin-5-yl)-4-pyridinyl]propan-1-one is Cc1ncc(-c2cc(CCC(=O)[C@@H]3C[C@@H](F)[C@H](C)N3S(=O)(=O)c3ccc(Cl)cn3)c(C)cn2)cn1.

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

The InChIKey is GPEAUJNGRQSUTK-GNSUPJDDSA-N. The full InChI is InChI=1S/C24H25ClFN5O3S/c1-14-10-29-21(18-11-27-16(3)28-12-18)8-17(14)4-6-23(32)22-9-20(26)15(2)31(22)35(33,34)24-7-5-19(25)13-30-24/h5,7-8,10-13,15,20,22H,4,6,9H2,1-3H3/t15-,20+,22-/m0/s1.

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

1-[(2S,4R,5S)-1-[(5-chloro-2-pyridinyl)sulfonyl]-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-(2-methylpyrimidin-5-yl)-4-pyridinyl]propan-1-one has a molecular weight of 518.01 g/mol, XLogP of 3.90, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,4R,5S)-1-[(5-chloro-2-pyridinyl)sulfonyl]-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-(2-methylpyrimidin-5-yl)-4-pyridinyl]propan-1-one is sourced from PubChem (CID 158950465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).