N-[[4-[6-[2-[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)pyrazolo[1,5-a]pyridin-6-yl]propyl]piperazin-1-yl]pyrimidin-5-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide

C43H44F3N11O4 — CID 171767485

About N-[[4-[6-[2-[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)pyrazolo[1,5-a]pyridin-6-yl]propyl]piperazin-1-yl]pyrimidin-5-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide

N-[[4-[6-[2-[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)pyrazolo[1,5-a]pyridin-6-yl]propyl]piperazin-1-yl]pyrimidin-5-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide (PubChem CID 171767485) has the molecular formula C43H44F3N11O4 and a molecular weight of 835.89 g/mol. Its IUPAC name is N-[[4-[6-[2-[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)pyrazolo[1,5-a]pyridin-6-yl]propyl]piperazin-1-yl]pyrimidin-5-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide.

Molecular Properties

• Compound Name: N-[[4-[6-[2-[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)pyrazolo[1,5-a]pyridin-6-yl]propyl]piperazin-1-yl]pyrimidin-5-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide
• PubChem CID: 171767485
• Molecular Formula: C43H44F3N11O4
• Molecular Weight: 835.89 g/mol
• Exact Mass: 835.35
• IUPAC Name: N-[[4-[6-[2-[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)pyrazolo[1,5-a]pyridin-6-yl]propyl]piperazin-1-yl]pyrimidin-5-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide
• SMILES: O=C1CCN(c2cnn3cc(CCCN4CCN(c5ncc(-c6ccc7cn(C8CCC(CNC(=O)c9cc(F)c(O)c(F)c9F)CC8)nc7c6)cn5)CC4)ccc23)C(=O)N1
• InChI: InChI=1S/C43H44F3N11O4/c44-33-19-32(38(45)39(46)40(33)59)41(60)47-20-26-3-8-31(9-4-26)56-25-29-7-6-28(18-34(29)52-56)30-21-48-42(49-22-30)54-16-14-53(15-17-54)12-1-2-27-5-10-35-36(23-50-57(35)24-27)55-13-11-37(58)51-43(55)61/h5-7,10,18-19,21-26,31,59H,1-4,8-9,11-17,20H2,(H,47,60)(H,51,58,61)
• InChIKey: ZYTLNPSOKKEMKW-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 166.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	835.89
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-[6-[2-[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)pyrazolo[1,5-a]pyridin-6-yl]propyl]piperazin-1-yl]pyrimidin-5-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide?

The IUPAC name of N-[[4-[6-[2-[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)pyrazolo[1,5-a]pyridin-6-yl]propyl]piperazin-1-yl]pyrimidin-5-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide (CID 171767485) is N-[[4-[6-[2-[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)pyrazolo[1,5-a]pyridin-6-yl]propyl]piperazin-1-yl]pyrimidin-5-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide.

What is the SMILES notation for N-[[4-[6-[2-[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)pyrazolo[1,5-a]pyridin-6-yl]propyl]piperazin-1-yl]pyrimidin-5-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide?

The canonical SMILES for N-[[4-[6-[2-[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)pyrazolo[1,5-a]pyridin-6-yl]propyl]piperazin-1-yl]pyrimidin-5-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide is O=C1CCN(c2cnn3cc(CCCN4CCN(c5ncc(-c6ccc7cn(C8CCC(CNC(=O)c9cc(F)c(O)c(F)c9F)CC8)nc7c6)cn5)CC4)ccc23)C(=O)N1.

What is the InChIKey of N-[[4-[6-[2-[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)pyrazolo[1,5-a]pyridin-6-yl]propyl]piperazin-1-yl]pyrimidin-5-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide?

The InChIKey is ZYTLNPSOKKEMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H44F3N11O4/c44-33-19-32(38(45)39(46)40(33)59)41(60)47-20-26-3-8-31(9-4-26)56-25-29-7-6-28(18-34(29)52-56)30-21-48-42(49-22-30)54-16-14-53(15-17-54)12-1-2-27-5-10-35-36(23-50-57(35)24-27)55-13-11-37(58)51-43(55)61/h5-7,10,18-19,21-26,31,59H,1-4,8-9,11-17,20H2,(H,47,60)(H,51,58,61).

What are the key properties of N-[[4-[6-[2-[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)pyrazolo[1,5-a]pyridin-6-yl]propyl]piperazin-1-yl]pyrimidin-5-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide?

N-[[4-[6-[2-[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)pyrazolo[1,5-a]pyridin-6-yl]propyl]piperazin-1-yl]pyrimidin-5-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide has a molecular weight of 835.89 g/mol, XLogP of 5.63, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[6-[2-[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)pyrazolo[1,5-a]pyridin-6-yl]propyl]piperazin-1-yl]pyrimidin-5-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide is sourced from PubChem (CID 171767485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).