N-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propoxy]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide

C36H38F5N9O3 — CID 118972082

About N-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propoxy]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide

N-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propoxy]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide (PubChem CID 118972082) has the molecular formula C36H38F5N9O3 and a molecular weight of 739.75 g/mol. Its IUPAC name is N-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propoxy]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propoxy]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide
• PubChem CID: 118972082
• Molecular Formula: C36H38F5N9O3
• Molecular Weight: 739.75 g/mol
• Exact Mass: 739.30
• IUPAC Name: N-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propoxy]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide
• SMILES: CCOc1cc(F)c(Cn2nc(-c3ncc(OCCCN4CCN(CC(F)(F)F)CC4)c(Nc4ccnc(NC(C)=O)c4)n3)c3ccccc32)c(F)c1
• InChI: InChI=1S/C36H38F5N9O3/c1-3-52-25-18-28(37)27(29(38)19-25)21-50-30-8-5-4-7-26(30)33(47-50)35-43-20-31(34(46-35)45-24-9-10-42-32(17-24)44-23(2)51)53-16-6-11-48-12-14-49(15-13-48)22-36(39,40)41/h4-5,7-10,17-20H,3,6,11-16,21-22H2,1-2H3,(H2,42,43,44,45,46,51)
• InChIKey: WQUNYZPZZRJHJM-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 122.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	739.75
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propoxy]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide?

The IUPAC name of N-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propoxy]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide (CID 118972082) is N-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propoxy]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide.

What is the SMILES notation for N-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propoxy]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide?

The canonical SMILES for N-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propoxy]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide is CCOc1cc(F)c(Cn2nc(-c3ncc(OCCCN4CCN(CC(F)(F)F)CC4)c(Nc4ccnc(NC(C)=O)c4)n3)c3ccccc32)c(F)c1.

What is the InChIKey of N-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propoxy]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide?

The InChIKey is WQUNYZPZZRJHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38F5N9O3/c1-3-52-25-18-28(37)27(29(38)19-25)21-50-30-8-5-4-7-26(30)33(47-50)35-43-20-31(34(46-35)45-24-9-10-42-32(17-24)44-23(2)51)53-16-6-11-48-12-14-49(15-13-48)22-36(39,40)41/h4-5,7-10,17-20H,3,6,11-16,21-22H2,1-2H3,(H2,42,43,44,45,46,51).

What are the key properties of N-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propoxy]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide?

N-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propoxy]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide has a molecular weight of 739.75 g/mol, XLogP of 6.26, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propoxy]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide is sourced from PubChem (CID 118972082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).