[4-[3-[6-fluoro-3-[4-[(6-fluoroimidazo[1,2-a]pyridine-2-carbonyl)amino]cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]-3-[(4-methylpiperazin-1-yl)methyl]phenyl] 2,2,2-trifluoroacetate

C41H37F5N8O5 — CID 66824138

IUPAC[4-[3-[6-fluoro-3-[4-[(6-fluoroimidazo[1,2-a]pyridine-2-carbonyl)amino]cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]-3-[(4-methylpiperazin-1-yl)methyl]phenyl] 2,2,2-trifluoroacetate
SMILESCN1CCN(Cc2cc(OC(=O)C(F)(F)F)ccc2-c2cccc(-n3c(=O)n(C4CCC(NC(=O)c5cn6cc(F)ccc6n5)CC4)c(=O)c4cc(F)cnc43)c2)CC1
InChIInChI=1S/C41H37F5N8O5/c1-50-13-15-51(16-14-50)21-25-18-31(59-39(57)41(44,45)46)10-11-32(25)24-3-2-4-30(17-24)53-36-33(19-27(43)20-47-36)38(56)54(40(53)58)29-8-6-28(7-9-29)48-37(55)34-23-52-22-26(42)5-12-35(52)49-34/h2-5,10-12,17-20,22-23,28-29H,6-9,13-16,21H2,1H3,(H,48,55)
InChIKeyCGBFLTNAYUXZMF-UHFFFAOYSA-N
MW816.79 g/mol
LogP5.27
Rot. Bonds8

About [4-[3-[6-fluoro-3-[4-[(6-fluoroimidazo[1,2-a]pyridine-2-carbonyl)amino]cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]-3-[(4-methylpiperazin-1-yl)methyl]phenyl] 2,2,2-trifluoroacetate

[4-[3-[6-fluoro-3-[4-[(6-fluoroimidazo[1,2-a]pyridine-2-carbonyl)amino]cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]-3-[(4-methylpiperazin-1-yl)methyl]phenyl] 2,2,2-trifluoroacetate (PubChem CID 66824138) has the molecular formula C41H37F5N8O5 and a molecular weight of 816.79 g/mol. Its IUPAC name is [4-[3-[6-fluoro-3-[4-[(6-fluoroimidazo[1,2-a]pyridine-2-carbonyl)amino]cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]-3-[(4-methylpiperazin-1-yl)methyl]phenyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-[3-[6-fluoro-3-[4-[(6-fluoroimidazo[1,2-a]pyridine-2-carbonyl)amino]cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]-3-[(4-methylpiperazin-1-yl)methyl]phenyl] 2,2,2-trifluoroacetate
PubChem CID66824138
Molecular FormulaC41H37F5N8O5
Molecular Weight816.79 g/mol
Exact Mass816.28
IUPAC Name[4-[3-[6-fluoro-3-[4-[(6-fluoroimidazo[1,2-a]pyridine-2-carbonyl)amino]cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]-3-[(4-methylpiperazin-1-yl)methyl]phenyl] 2,2,2-trifluoroacetate
SMILESCN1CCN(Cc2cc(OC(=O)C(F)(F)F)ccc2-c2cccc(-n3c(=O)n(C4CCC(NC(=O)c5cn6cc(F)ccc6n5)CC4)c(=O)c4cc(F)cnc43)c2)CC1
InChIInChI=1S/C41H37F5N8O5/c1-50-13-15-51(16-14-50)21-25-18-31(59-39(57)41(44,45)46)10-11-32(25)24-3-2-4-30(17-24)53-36-33(19-27(43)20-47-36)38(56)54(40(53)58)29-8-6-28(7-9-29)48-37(55)34-23-52-22-26(42)5-12-35(52)49-34/h2-5,10-12,17-20,22-23,28-29H,6-9,13-16,21H2,1H3,(H,48,55)
InChIKeyCGBFLTNAYUXZMF-UHFFFAOYSA-N
XLogP5.27
TPSA136.07 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500816.79
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [4-[3-[6-fluoro-3-[4-[(6-fluoroimidazo[1,2-a]pyridine-2-carbonyl)amino]cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]-3-[(4-methylpiperazin-1-yl)methyl]phenyl] 2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[6-fluoro-3-[4-[(6-fluoroimidazo[1,2-a]pyridine-2-carbonyl)amino]cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]-3-[(4-methylpiperazin-1-yl)methyl]phenyl] 2,2,2-trifluoroacetate?
The IUPAC name of [4-[3-[6-fluoro-3-[4-[(6-fluoroimidazo[1,2-a]pyridine-2-carbonyl)amino]cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]-3-[(4-methylpiperazin-1-yl)methyl]phenyl] 2,2,2-trifluoroacetate (CID 66824138) is [4-[3-[6-fluoro-3-[4-[(6-fluoroimidazo[1,2-a]pyridine-2-carbonyl)amino]cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]-3-[(4-methylpiperazin-1-yl)methyl]phenyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [4-[3-[6-fluoro-3-[4-[(6-fluoroimidazo[1,2-a]pyridine-2-carbonyl)amino]cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]-3-[(4-methylpiperazin-1-yl)methyl]phenyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [4-[3-[6-fluoro-3-[4-[(6-fluoroimidazo[1,2-a]pyridine-2-carbonyl)amino]cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]-3-[(4-methylpiperazin-1-yl)methyl]phenyl] 2,2,2-trifluoroacetate is CN1CCN(Cc2cc(OC(=O)C(F)(F)F)ccc2-c2cccc(-n3c(=O)n(C4CCC(NC(=O)c5cn6cc(F)ccc6n5)CC4)c(=O)c4cc(F)cnc43)c2)CC1.
What is the InChIKey of [4-[3-[6-fluoro-3-[4-[(6-fluoroimidazo[1,2-a]pyridine-2-carbonyl)amino]cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]-3-[(4-methylpiperazin-1-yl)methyl]phenyl] 2,2,2-trifluoroacetate?
The InChIKey is CGBFLTNAYUXZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H37F5N8O5/c1-50-13-15-51(16-14-50)21-25-18-31(59-39(57)41(44,45)46)10-11-32(25)24-3-2-4-30(17-24)53-36-33(19-27(43)20-47-36)38(56)54(40(53)58)29-8-6-28(7-9-29)48-37(55)34-23-52-22-26(42)5-12-35(52)49-34/h2-5,10-12,17-20,22-23,28-29H,6-9,13-16,21H2,1H3,(H,48,55).
What are the key properties of [4-[3-[6-fluoro-3-[4-[(6-fluoroimidazo[1,2-a]pyridine-2-carbonyl)amino]cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]-3-[(4-methylpiperazin-1-yl)methyl]phenyl] 2,2,2-trifluoroacetate?
[4-[3-[6-fluoro-3-[4-[(6-fluoroimidazo[1,2-a]pyridine-2-carbonyl)amino]cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]-3-[(4-methylpiperazin-1-yl)methyl]phenyl] 2,2,2-trifluoroacetate has a molecular weight of 816.79 g/mol, XLogP of 5.27, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[6-fluoro-3-[4-[(6-fluoroimidazo[1,2-a]pyridine-2-carbonyl)amino]cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]-3-[(4-methylpiperazin-1-yl)methyl]phenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 66824138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).