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

C23H22F3N5O3S — CID 160650088

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

1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-(2-methylpyrimidin-5-yl)-4-pyridinyl]propan-1-one (PubChem CID 160650088) has the molecular formula C23H22F3N5O3S and a molecular weight of 505.52 g/mol. Its IUPAC name is 1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-(2-methylpyrimidin-5-yl)-4-pyridinyl]propan-1-one.

Molecular Properties

• Compound Name: 1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-(2-methylpyrimidin-5-yl)-4-pyridinyl]propan-1-one
• PubChem CID: 160650088
• Molecular Formula: C23H22F3N5O3S
• Molecular Weight: 505.52 g/mol
• Exact Mass: 505.14
• IUPAC Name: 1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-[5-fluoro-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(F)cn3)c(F)cn2)cn1
• InChI: InChI=1S/C23H22F3N5O3S/c1-13-18(25)8-21(31(13)35(33,34)23-6-4-17(24)11-30-23)22(32)5-3-15-7-20(29-12-19(15)26)16-9-27-14(2)28-10-16/h4,6-7,9-13,18,21H,3,5,8H2,1-2H3/t13-,18+,21-/m0/s1
• InChIKey: DPFJLQIVEWXQOH-NVMYHKGLSA-N
• XLogP: 3.21
• 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	505.52
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-(2-methylpyrimidin-5-yl)-4-pyridinyl]propan-1-one (CID 160650088) is 1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-(2-methylpyrimidin-5-yl)-4-pyridinyl]propan-1-one.

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

The canonical SMILES for 1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-[5-fluoro-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(F)cn3)c(F)cn2)cn1.

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

The InChIKey is DPFJLQIVEWXQOH-NVMYHKGLSA-N. The full InChI is InChI=1S/C23H22F3N5O3S/c1-13-18(25)8-21(31(13)35(33,34)23-6-4-17(24)11-30-23)22(32)5-3-15-7-20(29-12-19(15)26)16-9-27-14(2)28-10-16/h4,6-7,9-13,18,21H,3,5,8H2,1-2H3/t13-,18+,21-/m0/s1.

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

1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-(2-methylpyrimidin-5-yl)-4-pyridinyl]propan-1-one has a molecular weight of 505.52 g/mol, XLogP of 3.21, 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)-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-(2-methylpyrimidin-5-yl)-4-pyridinyl]propan-1-one is sourced from PubChem (CID 160650088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).