4-[[6-[(3,4-difluorophenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid

C23H16F2N4O4 — CID 11532488

IUPAC4-[[6-[(3,4-difluorophenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2cnc3cnc(C(=O)NCc4ccc(F)c(F)c4)cc3c2=O)cc1
InChIInChI=1S/C23H16F2N4O4/c24-17-6-3-14(7-18(17)25)9-27-21(30)19-8-16-20(10-26-19)28-12-29(22(16)31)11-13-1-4-15(5-2-13)23(32)33/h1-8,10,12H,9,11H2,(H,27,30)(H,32,33)
InChIKeySWRCUMNOFBFWRN-UHFFFAOYSA-N
MW450.40 g/mol
LogP2.75
Rot. Bonds6

About 4-[[6-[(3,4-difluorophenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid

4-[[6-[(3,4-difluorophenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid (PubChem CID 11532488) has the molecular formula C23H16F2N4O4 and a molecular weight of 450.40 g/mol. Its IUPAC name is 4-[[6-[(3,4-difluorophenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[6-[(3,4-difluorophenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid
PubChem CID11532488
Molecular FormulaC23H16F2N4O4
Molecular Weight450.40 g/mol
Exact Mass450.11
IUPAC Name4-[[6-[(3,4-difluorophenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2cnc3cnc(C(=O)NCc4ccc(F)c(F)c4)cc3c2=O)cc1
InChIInChI=1S/C23H16F2N4O4/c24-17-6-3-14(7-18(17)25)9-27-21(30)19-8-16-20(10-26-19)28-12-29(22(16)31)11-13-1-4-15(5-2-13)23(32)33/h1-8,10,12H,9,11H2,(H,27,30)(H,32,33)
InChIKeySWRCUMNOFBFWRN-UHFFFAOYSA-N
XLogP2.75
TPSA114.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.40
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[(3,4-difluorophenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid?
The IUPAC name of 4-[[6-[(3,4-difluorophenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid (CID 11532488) is 4-[[6-[(3,4-difluorophenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[6-[(3,4-difluorophenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[6-[(3,4-difluorophenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid is O=C(O)c1ccc(Cn2cnc3cnc(C(=O)NCc4ccc(F)c(F)c4)cc3c2=O)cc1.
What is the InChIKey of 4-[[6-[(3,4-difluorophenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid?
The InChIKey is SWRCUMNOFBFWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F2N4O4/c24-17-6-3-14(7-18(17)25)9-27-21(30)19-8-16-20(10-26-19)28-12-29(22(16)31)11-13-1-4-15(5-2-13)23(32)33/h1-8,10,12H,9,11H2,(H,27,30)(H,32,33).
What are the key properties of 4-[[6-[(3,4-difluorophenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid?
4-[[6-[(3,4-difluorophenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid has a molecular weight of 450.40 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[(3,4-difluorophenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 11532488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).