1-[3-tert-butyl-1-[2-fluoro-5-(methylsulfanyloxymethyl)phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[1-[(2S,6R)-2,6-dimethylpiperidine-1-carboximidoyl]-6-imino-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea

C39H49FN8O3S — CID 134172795

About 1-[3-tert-butyl-1-[2-fluoro-5-(methylsulfanyloxymethyl)phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[1-[(2S,6R)-2,6-dimethylpiperidine-1-carboximidoyl]-6-imino-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea

1-[3-tert-butyl-1-[2-fluoro-5-(methylsulfanyloxymethyl)phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[1-[(2S,6R)-2,6-dimethylpiperidine-1-carboximidoyl]-6-imino-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea (PubChem CID 134172795) has the molecular formula C39H49FN8O3S and a molecular weight of 728.94 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[2-fluoro-5-(methylsulfanyloxymethyl)phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[1-[(2S,6R)-2,6-dimethylpiperidine-1-carboximidoyl]-6-imino-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-[2-fluoro-5-(methylsulfanyloxymethyl)phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[1-[(2S,6R)-2,6-dimethylpiperidine-1-carboximidoyl]-6-imino-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
• PubChem CID: 134172795
• Molecular Formula: C39H49FN8O3S
• Molecular Weight: 728.94 g/mol
• Exact Mass: 728.36
• IUPAC Name: 1-[3-tert-butyl-1-[2-fluoro-5-(methylsulfanyloxymethyl)phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[1-[(2S,6R)-2,6-dimethylpiperidine-1-carboximidoyl]-6-imino-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
• SMILES: [H]/N=C(\N1[C@H](C)CCC[C@@H]1C)n1cc(O[C@@H]2CC[C@H](NC(=O)Nc3cc(C(C)(C)C)nn3-c3cc(COSC)ccc3F)c3ccccc32)cc/c1=N\[H]
• InChI: InChI=1S/C39H49FN8O3S/c1-24-10-9-11-25(2)47(24)37(42)46-22-27(15-19-35(46)41)51-33-18-17-31(28-12-7-8-13-29(28)33)43-38(49)44-36-21-34(39(3,4)5)45-48(36)32-20-26(23-50-52-6)14-16-30(32)40/h7-8,12-16,19-22,24-25,31,33,41-42H,9-11,17-18,23H2,1-6H3,(H2,43,44,49)/b41-35+,42-37-/t24-,25+,31-,33+/m0/s1
• InChIKey: RRSJTFAELFZUOW-VSYJXOKZSA-N
• XLogP: 8.21
• TPSA: 133.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.94
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-[2-fluoro-5-(methylsulfanyloxymethyl)phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[1-[(2S,6R)-2,6-dimethylpiperidine-1-carboximidoyl]-6-imino-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?

The IUPAC name of 1-[3-tert-butyl-1-[2-fluoro-5-(methylsulfanyloxymethyl)phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[1-[(2S,6R)-2,6-dimethylpiperidine-1-carboximidoyl]-6-imino-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea (CID 134172795) is 1-[3-tert-butyl-1-[2-fluoro-5-(methylsulfanyloxymethyl)phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[1-[(2S,6R)-2,6-dimethylpiperidine-1-carboximidoyl]-6-imino-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea.

What is the SMILES notation for 1-[3-tert-butyl-1-[2-fluoro-5-(methylsulfanyloxymethyl)phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[1-[(2S,6R)-2,6-dimethylpiperidine-1-carboximidoyl]-6-imino-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?

The canonical SMILES for 1-[3-tert-butyl-1-[2-fluoro-5-(methylsulfanyloxymethyl)phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[1-[(2S,6R)-2,6-dimethylpiperidine-1-carboximidoyl]-6-imino-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea is [H]/N=C(\N1[C@H](C)CCC[C@@H]1C)n1cc(O[C@@H]2CC[C@H](NC(=O)Nc3cc(C(C)(C)C)nn3-c3cc(COSC)ccc3F)c3ccccc32)cc/c1=N\[H].

What is the InChIKey of 1-[3-tert-butyl-1-[2-fluoro-5-(methylsulfanyloxymethyl)phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[1-[(2S,6R)-2,6-dimethylpiperidine-1-carboximidoyl]-6-imino-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?

The InChIKey is RRSJTFAELFZUOW-VSYJXOKZSA-N. The full InChI is InChI=1S/C39H49FN8O3S/c1-24-10-9-11-25(2)47(24)37(42)46-22-27(15-19-35(46)41)51-33-18-17-31(28-12-7-8-13-29(28)33)43-38(49)44-36-21-34(39(3,4)5)45-48(36)32-20-26(23-50-52-6)14-16-30(32)40/h7-8,12-16,19-22,24-25,31,33,41-42H,9-11,17-18,23H2,1-6H3,(H2,43,44,49)/b41-35+,42-37-/t24-,25+,31-,33+/m0/s1.

What are the key properties of 1-[3-tert-butyl-1-[2-fluoro-5-(methylsulfanyloxymethyl)phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[1-[(2S,6R)-2,6-dimethylpiperidine-1-carboximidoyl]-6-imino-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?

1-[3-tert-butyl-1-[2-fluoro-5-(methylsulfanyloxymethyl)phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[1-[(2S,6R)-2,6-dimethylpiperidine-1-carboximidoyl]-6-imino-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea has a molecular weight of 728.94 g/mol, XLogP of 8.21, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-[2-fluoro-5-(methylsulfanyloxymethyl)phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[1-[(2S,6R)-2,6-dimethylpiperidine-1-carboximidoyl]-6-imino-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea is sourced from PubChem (CID 134172795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).