1-[3-tert-butyl-1-[3-fluoro-5-(piperazin-1-ylmethyl)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

C42H55FN10O2 — CID 134172760

About 1-[3-tert-butyl-1-[3-fluoro-5-(piperazin-1-ylmethyl)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-[3-fluoro-5-(piperazin-1-ylmethyl)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 134172760) has the molecular formula C42H55FN10O2 and a molecular weight of 750.97 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[3-fluoro-5-(piperazin-1-ylmethyl)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-[3-fluoro-5-(piperazin-1-ylmethyl)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: 134172760
• Molecular Formula: C42H55FN10O2
• Molecular Weight: 750.97 g/mol
• Exact Mass: 750.45
• IUPAC Name: 1-[3-tert-butyl-1-[3-fluoro-5-(piperazin-1-ylmethyl)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(F)cc(CN4CCNCC4)c3)c3ccccc32)cc/c1=N\[H]
• InChI: InChI=1S/C42H55FN10O2/c1-27-9-8-10-28(2)52(27)40(45)51-26-32(13-16-38(51)44)55-36-15-14-35(33-11-6-7-12-34(33)36)47-41(54)48-39-24-37(42(3,4)5)49-53(39)31-22-29(21-30(43)23-31)25-50-19-17-46-18-20-50/h6-7,11-13,16,21-24,26-28,35-36,44-46H,8-10,14-15,17-20,25H2,1-5H3,(H2,47,48,54)/b44-38+,45-40-/t27-,28+,35-,36+/m0/s1
• InChIKey: FRDAMGXVXZUPBM-WVIKAHPMSA-N
• XLogP: 6.82
• TPSA: 139.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.97
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-[3-fluoro-5-(piperazin-1-ylmethyl)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-[3-fluoro-5-(piperazin-1-ylmethyl)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 134172760) is 1-[3-tert-butyl-1-[3-fluoro-5-(piperazin-1-ylmethyl)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-[3-fluoro-5-(piperazin-1-ylmethyl)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-[3-fluoro-5-(piperazin-1-ylmethyl)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(F)cc(CN4CCNCC4)c3)c3ccccc32)cc/c1=N\[H].

What is the InChIKey of 1-[3-tert-butyl-1-[3-fluoro-5-(piperazin-1-ylmethyl)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 FRDAMGXVXZUPBM-WVIKAHPMSA-N. The full InChI is InChI=1S/C42H55FN10O2/c1-27-9-8-10-28(2)52(27)40(45)51-26-32(13-16-38(51)44)55-36-15-14-35(33-11-6-7-12-34(33)36)47-41(54)48-39-24-37(42(3,4)5)49-53(39)31-22-29(21-30(43)23-31)25-50-19-17-46-18-20-50/h6-7,11-13,16,21-24,26-28,35-36,44-46H,8-10,14-15,17-20,25H2,1-5H3,(H2,47,48,54)/b44-38+,45-40-/t27-,28+,35-,36+/m0/s1.

What are the key properties of 1-[3-tert-butyl-1-[3-fluoro-5-(piperazin-1-ylmethyl)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-[3-fluoro-5-(piperazin-1-ylmethyl)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 750.97 g/mol, XLogP of 6.82, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-[3-fluoro-5-(piperazin-1-ylmethyl)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 134172760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).