(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl) cyanate;1-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)-3-(1-propan-2-ylpyrazol-3-yl)sulfinylurea;1-propan-2-ylpyrazole-3-sulfinamide

C42H44F2N10O4S2 — CID 157171935

About (7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl) cyanate;1-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)-3-(1-propan-2-ylpyrazol-3-yl)sulfinylurea;1-propan-2-ylpyrazole-3-sulfinamide

(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl) cyanate;1-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)-3-(1-propan-2-ylpyrazol-3-yl)sulfinylurea;1-propan-2-ylpyrazole-3-sulfinamide (PubChem CID 157171935) has the molecular formula C42H44F2N10O4S2 and a molecular weight of 855.01 g/mol. Its IUPAC name is (7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl) cyanate;1-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)-3-(1-propan-2-ylpyrazol-3-yl)sulfinylurea;1-propan-2-ylpyrazole-3-sulfinamide.

Molecular Properties

• Compound Name: (7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl) cyanate;1-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)-3-(1-propan-2-ylpyrazol-3-yl)sulfinylurea;1-propan-2-ylpyrazole-3-sulfinamide
• PubChem CID: 157171935
• Molecular Formula: C42H44F2N10O4S2
• Molecular Weight: 855.01 g/mol
• Exact Mass: 854.30
• IUPAC Name: (7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl) cyanate;1-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)-3-(1-propan-2-ylpyrazol-3-yl)sulfinylurea;1-propan-2-ylpyrazole-3-sulfinamide
• SMILES: CC(C)n1ccc(S(=O)NC(=O)Nc2c(-c3ccncc3)cc(F)c3c2CCC3)n1.CC(C)n1ccc(S(N)=O)n1.N#COc1c(-c2ccncc2)cc(F)c2c1CCC2
• InChI: InChI=1S/C21H22FN5O2S.C15H11FN2O.C6H11N3OS/c1-13(2)27-11-8-19(25-27)30(29)26-21(28)24-20-16-5-3-4-15(16)18(22)12-17(20)14-6-9-23-10-7-14;16-14-8-13(10-4-6-18-7-5-10)15(19-9-17)12-3-1-2-11(12)14;1-5(2)9-4-3-6(8-9)11(7)10/h6-13H,3-5H2,1-2H3,(H2,24,26,28);4-8H,1-3H2;3-5H,7H2,1-2H3
• InChIKey: ANOKJLCOPHZTTO-UHFFFAOYSA-N
• XLogP: 7.68
• TPSA: 195.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	855.01
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl) cyanate;1-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)-3-(1-propan-2-ylpyrazol-3-yl)sulfinylurea;1-propan-2-ylpyrazole-3-sulfinamide?

The IUPAC name of (7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl) cyanate;1-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)-3-(1-propan-2-ylpyrazol-3-yl)sulfinylurea;1-propan-2-ylpyrazole-3-sulfinamide (CID 157171935) is (7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl) cyanate;1-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)-3-(1-propan-2-ylpyrazol-3-yl)sulfinylurea;1-propan-2-ylpyrazole-3-sulfinamide.

What is the SMILES notation for (7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl) cyanate;1-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)-3-(1-propan-2-ylpyrazol-3-yl)sulfinylurea;1-propan-2-ylpyrazole-3-sulfinamide?

The canonical SMILES for (7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl) cyanate;1-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)-3-(1-propan-2-ylpyrazol-3-yl)sulfinylurea;1-propan-2-ylpyrazole-3-sulfinamide is CC(C)n1ccc(S(=O)NC(=O)Nc2c(-c3ccncc3)cc(F)c3c2CCC3)n1.CC(C)n1ccc(S(N)=O)n1.N#COc1c(-c2ccncc2)cc(F)c2c1CCC2.

What is the InChIKey of (7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl) cyanate;1-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)-3-(1-propan-2-ylpyrazol-3-yl)sulfinylurea;1-propan-2-ylpyrazole-3-sulfinamide?

The InChIKey is ANOKJLCOPHZTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O2S.C15H11FN2O.C6H11N3OS/c1-13(2)27-11-8-19(25-27)30(29)26-21(28)24-20-16-5-3-4-15(16)18(22)12-17(20)14-6-9-23-10-7-14;16-14-8-13(10-4-6-18-7-5-10)15(19-9-17)12-3-1-2-11(12)14;1-5(2)9-4-3-6(8-9)11(7)10/h6-13H,3-5H2,1-2H3,(H2,24,26,28);4-8H,1-3H2;3-5H,7H2,1-2H3.

What are the key properties of (7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl) cyanate;1-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)-3-(1-propan-2-ylpyrazol-3-yl)sulfinylurea;1-propan-2-ylpyrazole-3-sulfinamide?

(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl) cyanate;1-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)-3-(1-propan-2-ylpyrazol-3-yl)sulfinylurea;1-propan-2-ylpyrazole-3-sulfinamide has a molecular weight of 855.01 g/mol, XLogP of 7.68, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl) cyanate;1-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)-3-(1-propan-2-ylpyrazol-3-yl)sulfinylurea;1-propan-2-ylpyrazole-3-sulfinamide is sourced from PubChem (CID 157171935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).