[4-[6-fluoro-1-[3-(2-formyl-4-hydroxyphenyl)phenyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-[(6-fluoroimidazo[1,2-a]pyridin-2-yl)methyl]carbamic acid

C35H28F2N6O6 — CID 87468324

IUPAC[4-[6-fluoro-1-[3-(2-formyl-4-hydroxyphenyl)phenyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-[(6-fluoroimidazo[1,2-a]pyridin-2-yl)methyl]carbamic acid
SMILESO=Cc1cc(O)ccc1-c1cccc(-n2c(=O)n(C3CCC(N(Cc4cn5cc(F)ccc5n4)C(=O)O)CC3)c(=O)c3cc(F)cnc32)c1
InChIInChI=1S/C35H28F2N6O6/c36-22-4-11-31-39-24(17-40(31)16-22)18-41(35(48)49)25-5-7-26(8-6-25)43-33(46)30-14-23(37)15-38-32(30)42(34(43)47)27-3-1-2-20(12-27)29-10-9-28(45)13-21(29)19-44/h1-4,9-17,19,25-26,45H,5-8,18H2,(H,48,49)
InChIKeyAUHPXMJUPCODLK-UHFFFAOYSA-N
MW666.64 g/mol
LogP5.32
Rot. Bonds7

About [4-[6-fluoro-1-[3-(2-formyl-4-hydroxyphenyl)phenyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-[(6-fluoroimidazo[1,2-a]pyridin-2-yl)methyl]carbamic acid

[4-[6-fluoro-1-[3-(2-formyl-4-hydroxyphenyl)phenyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-[(6-fluoroimidazo[1,2-a]pyridin-2-yl)methyl]carbamic acid (PubChem CID 87468324) has the molecular formula C35H28F2N6O6 and a molecular weight of 666.64 g/mol. Its IUPAC name is [4-[6-fluoro-1-[3-(2-formyl-4-hydroxyphenyl)phenyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-[(6-fluoroimidazo[1,2-a]pyridin-2-yl)methyl]carbamic acid.

Molecular Properties

Compound Name[4-[6-fluoro-1-[3-(2-formyl-4-hydroxyphenyl)phenyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-[(6-fluoroimidazo[1,2-a]pyridin-2-yl)methyl]carbamic acid
PubChem CID87468324
Molecular FormulaC35H28F2N6O6
Molecular Weight666.64 g/mol
Exact Mass666.20
IUPAC Name[4-[6-fluoro-1-[3-(2-formyl-4-hydroxyphenyl)phenyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-[(6-fluoroimidazo[1,2-a]pyridin-2-yl)methyl]carbamic acid
SMILESO=Cc1cc(O)ccc1-c1cccc(-n2c(=O)n(C3CCC(N(Cc4cn5cc(F)ccc5n4)C(=O)O)CC3)c(=O)c3cc(F)cnc32)c1
InChIInChI=1S/C35H28F2N6O6/c36-22-4-11-31-39-24(17-40(31)16-22)18-41(35(48)49)25-5-7-26(8-6-25)43-33(46)30-14-23(37)15-38-32(30)42(34(43)47)27-3-1-2-20(12-27)29-10-9-28(45)13-21(29)19-44/h1-4,9-17,19,25-26,45H,5-8,18H2,(H,48,49)
InChIKeyAUHPXMJUPCODLK-UHFFFAOYSA-N
XLogP5.32
TPSA152.03 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.64
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[6-fluoro-1-[3-(2-formyl-4-hydroxyphenyl)phenyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-[(6-fluoroimidazo[1,2-a]pyridin-2-yl)methyl]carbamic acid?
The IUPAC name of [4-[6-fluoro-1-[3-(2-formyl-4-hydroxyphenyl)phenyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-[(6-fluoroimidazo[1,2-a]pyridin-2-yl)methyl]carbamic acid (CID 87468324) is [4-[6-fluoro-1-[3-(2-formyl-4-hydroxyphenyl)phenyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-[(6-fluoroimidazo[1,2-a]pyridin-2-yl)methyl]carbamic acid.
What is the SMILES notation for [4-[6-fluoro-1-[3-(2-formyl-4-hydroxyphenyl)phenyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-[(6-fluoroimidazo[1,2-a]pyridin-2-yl)methyl]carbamic acid?
The canonical SMILES for [4-[6-fluoro-1-[3-(2-formyl-4-hydroxyphenyl)phenyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-[(6-fluoroimidazo[1,2-a]pyridin-2-yl)methyl]carbamic acid is O=Cc1cc(O)ccc1-c1cccc(-n2c(=O)n(C3CCC(N(Cc4cn5cc(F)ccc5n4)C(=O)O)CC3)c(=O)c3cc(F)cnc32)c1.
What is the InChIKey of [4-[6-fluoro-1-[3-(2-formyl-4-hydroxyphenyl)phenyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-[(6-fluoroimidazo[1,2-a]pyridin-2-yl)methyl]carbamic acid?
The InChIKey is AUHPXMJUPCODLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28F2N6O6/c36-22-4-11-31-39-24(17-40(31)16-22)18-41(35(48)49)25-5-7-26(8-6-25)43-33(46)30-14-23(37)15-38-32(30)42(34(43)47)27-3-1-2-20(12-27)29-10-9-28(45)13-21(29)19-44/h1-4,9-17,19,25-26,45H,5-8,18H2,(H,48,49).
What are the key properties of [4-[6-fluoro-1-[3-(2-formyl-4-hydroxyphenyl)phenyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-[(6-fluoroimidazo[1,2-a]pyridin-2-yl)methyl]carbamic acid?
[4-[6-fluoro-1-[3-(2-formyl-4-hydroxyphenyl)phenyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-[(6-fluoroimidazo[1,2-a]pyridin-2-yl)methyl]carbamic acid has a molecular weight of 666.64 g/mol, XLogP of 5.32, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-fluoro-1-[3-(2-formyl-4-hydroxyphenyl)phenyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-[(6-fluoroimidazo[1,2-a]pyridin-2-yl)methyl]carbamic acid is sourced from PubChem (CID 87468324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).