1-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)-3-[[1-[(2R)-2-hydroxypropyl]pyrazol-3-yl]sulfonimidoyl]urea

C21H23FN6O3S — CID 138532542

About 1-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)-3-[[1-[(2R)-2-hydroxypropyl]pyrazol-3-yl]sulfonimidoyl]urea

1-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)-3-[[1-[(2R)-2-hydroxypropyl]pyrazol-3-yl]sulfonimidoyl]urea (PubChem CID 138532542) has the molecular formula C21H23FN6O3S and a molecular weight of 458.52 g/mol. Its IUPAC name is 1-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)-3-[[1-[(2R)-2-hydroxypropyl]pyrazol-3-yl]sulfonimidoyl]urea.

Molecular Properties

• Compound Name: 1-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)-3-[[1-[(2R)-2-hydroxypropyl]pyrazol-3-yl]sulfonimidoyl]urea
• PubChem CID: 138532542
• Molecular Formula: C21H23FN6O3S
• Molecular Weight: 458.52 g/mol
• Exact Mass: 458.15
• IUPAC Name: 1-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)-3-[[1-[(2R)-2-hydroxypropyl]pyrazol-3-yl]sulfonimidoyl]urea
• SMILES: [H]N=S(=O)(NC(=O)Nc1c(-c2ccncc2)cc(F)c2c1CCC2)c1ccn(C[C@@H](C)O)n1
• InChI: InChI=1S/C21H23FN6O3S/c1-13(29)12-28-10-7-19(26-28)32(23,31)27-21(30)25-20-16-4-2-3-15(16)18(22)11-17(20)14-5-8-24-9-6-14/h5-11,13,29H,2-4,12H2,1H3,(H3,23,25,27,30,31)/t13-,32?/m1/s1
• InChIKey: QTWOTOCVKZDSAH-AOODYEMOSA-N
• XLogP: 3.10
• TPSA: 132.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.52
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)-3-[[1-[(2R)-2-hydroxypropyl]pyrazol-3-yl]sulfonimidoyl]urea?

The IUPAC name of 1-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)-3-[[1-[(2R)-2-hydroxypropyl]pyrazol-3-yl]sulfonimidoyl]urea (CID 138532542) is 1-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)-3-[[1-[(2R)-2-hydroxypropyl]pyrazol-3-yl]sulfonimidoyl]urea.

What is the SMILES notation for 1-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)-3-[[1-[(2R)-2-hydroxypropyl]pyrazol-3-yl]sulfonimidoyl]urea?

The canonical SMILES for 1-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)-3-[[1-[(2R)-2-hydroxypropyl]pyrazol-3-yl]sulfonimidoyl]urea is [H]N=S(=O)(NC(=O)Nc1c(-c2ccncc2)cc(F)c2c1CCC2)c1ccn(C[C@@H](C)O)n1.

What is the InChIKey of 1-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)-3-[[1-[(2R)-2-hydroxypropyl]pyrazol-3-yl]sulfonimidoyl]urea?

The InChIKey is QTWOTOCVKZDSAH-AOODYEMOSA-N. The full InChI is InChI=1S/C21H23FN6O3S/c1-13(29)12-28-10-7-19(26-28)32(23,31)27-21(30)25-20-16-4-2-3-15(16)18(22)11-17(20)14-5-8-24-9-6-14/h5-11,13,29H,2-4,12H2,1H3,(H3,23,25,27,30,31)/t13-,32?/m1/s1.

What are the key properties of 1-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)-3-[[1-[(2R)-2-hydroxypropyl]pyrazol-3-yl]sulfonimidoyl]urea?

1-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)-3-[[1-[(2R)-2-hydroxypropyl]pyrazol-3-yl]sulfonimidoyl]urea has a molecular weight of 458.52 g/mol, XLogP of 3.10, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)-3-[[1-[(2R)-2-hydroxypropyl]pyrazol-3-yl]sulfonimidoyl]urea is sourced from PubChem (CID 138532542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).