benzyl 4,4-bis[4-[[4-(3-fluoro-4-hydroxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate

C41H37F2N11O4 — CID 175220829

About benzyl 4,4-bis[4-[[4-(3-fluoro-4-hydroxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate

benzyl 4,4-bis[4-[[4-(3-fluoro-4-hydroxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 175220829) has the molecular formula C41H37F2N11O4 and a molecular weight of 785.82 g/mol. Its IUPAC name is benzyl 4,4-bis[4-[[4-(3-fluoro-4-hydroxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 4,4-bis[4-[[4-(3-fluoro-4-hydroxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 175220829
• Molecular Formula: C41H37F2N11O4
• Molecular Weight: 785.82 g/mol
• Exact Mass: 785.30
• IUPAC Name: benzyl 4,4-bis[4-[[4-(3-fluoro-4-hydroxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
• SMILES: Cc1cnc(Nc2cnn(C3(n4cc(Nc5ncc(C)c(-c6ccc(O)c(F)c6)n5)cn4)CCN(C(=O)OCc4ccccc4)CC3)c2)nc1-c1ccc(O)c(F)c1
• InChI: InChI=1S/C41H37F2N11O4/c1-25-18-44-38(50-36(25)28-8-10-34(55)32(42)16-28)48-30-20-46-53(22-30)41(12-14-52(15-13-41)40(57)58-24-27-6-4-3-5-7-27)54-23-31(21-47-54)49-39-45-19-26(2)37(51-39)29-9-11-35(56)33(43)17-29/h3-11,16-23,55-56H,12-15,24H2,1-2H3,(H,44,48,50)(H,45,49,51)
• InChIKey: ZFGDUQUUPASRJX-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 181.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	785.82
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of benzyl 4,4-bis[4-[[4-(3-fluoro-4-hydroxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?

The IUPAC name of benzyl 4,4-bis[4-[[4-(3-fluoro-4-hydroxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate (CID 175220829) is benzyl 4,4-bis[4-[[4-(3-fluoro-4-hydroxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for benzyl 4,4-bis[4-[[4-(3-fluoro-4-hydroxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?

The canonical SMILES for benzyl 4,4-bis[4-[[4-(3-fluoro-4-hydroxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate is Cc1cnc(Nc2cnn(C3(n4cc(Nc5ncc(C)c(-c6ccc(O)c(F)c6)n5)cn4)CCN(C(=O)OCc4ccccc4)CC3)c2)nc1-c1ccc(O)c(F)c1.

What is the InChIKey of benzyl 4,4-bis[4-[[4-(3-fluoro-4-hydroxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?

The InChIKey is ZFGDUQUUPASRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H37F2N11O4/c1-25-18-44-38(50-36(25)28-8-10-34(55)32(42)16-28)48-30-20-46-53(22-30)41(12-14-52(15-13-41)40(57)58-24-27-6-4-3-5-7-27)54-23-31(21-47-54)49-39-45-19-26(2)37(51-39)29-9-11-35(56)33(43)17-29/h3-11,16-23,55-56H,12-15,24H2,1-2H3,(H,44,48,50)(H,45,49,51).

What are the key properties of benzyl 4,4-bis[4-[[4-(3-fluoro-4-hydroxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?

benzyl 4,4-bis[4-[[4-(3-fluoro-4-hydroxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 785.82 g/mol, XLogP of 7.42, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4,4-bis[4-[[4-(3-fluoro-4-hydroxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 175220829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).