1-[(2,5-difluorophenyl)methyl]-3-(2,4-dioxo-1H-pteridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid

C23H12F5N5O4 — CID 56661910

IUPAC1-[(2,5-difluorophenyl)methyl]-3-(2,4-dioxo-1H-pteridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid
SMILESO=C(O)c1c(-n2c(=O)[nH]c3nccnc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1cc(F)ccc1F
InChIInChI=1S/C23H12F5N5O4/c24-12-2-3-14(25)10(7-12)9-32-15-4-1-11(23(26,27)28)8-13(15)17(18(32)21(35)36)33-20(34)16-19(31-22(33)37)30-6-5-29-16/h1-8H,9H2,(H,35,36)(H,30,31,37)
InChIKeyZIMXGDKKVKTNTL-UHFFFAOYSA-N
MW517.37 g/mol
LogP3.47
Rot. Bonds4

About 1-[(2,5-difluorophenyl)methyl]-3-(2,4-dioxo-1H-pteridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid

1-[(2,5-difluorophenyl)methyl]-3-(2,4-dioxo-1H-pteridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid (PubChem CID 56661910) has the molecular formula C23H12F5N5O4 and a molecular weight of 517.37 g/mol. Its IUPAC name is 1-[(2,5-difluorophenyl)methyl]-3-(2,4-dioxo-1H-pteridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2,5-difluorophenyl)methyl]-3-(2,4-dioxo-1H-pteridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid
PubChem CID56661910
Molecular FormulaC23H12F5N5O4
Molecular Weight517.37 g/mol
Exact Mass517.08
IUPAC Name1-[(2,5-difluorophenyl)methyl]-3-(2,4-dioxo-1H-pteridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid
SMILESO=C(O)c1c(-n2c(=O)[nH]c3nccnc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1cc(F)ccc1F
InChIInChI=1S/C23H12F5N5O4/c24-12-2-3-14(25)10(7-12)9-32-15-4-1-11(23(26,27)28)8-13(15)17(18(32)21(35)36)33-20(34)16-19(31-22(33)37)30-6-5-29-16/h1-8H,9H2,(H,35,36)(H,30,31,37)
InChIKeyZIMXGDKKVKTNTL-UHFFFAOYSA-N
XLogP3.47
TPSA122.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.37
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-difluorophenyl)methyl]-3-(2,4-dioxo-1H-pteridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid?
The IUPAC name of 1-[(2,5-difluorophenyl)methyl]-3-(2,4-dioxo-1H-pteridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid (CID 56661910) is 1-[(2,5-difluorophenyl)methyl]-3-(2,4-dioxo-1H-pteridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid.
What is the SMILES notation for 1-[(2,5-difluorophenyl)methyl]-3-(2,4-dioxo-1H-pteridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid?
The canonical SMILES for 1-[(2,5-difluorophenyl)methyl]-3-(2,4-dioxo-1H-pteridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid is O=C(O)c1c(-n2c(=O)[nH]c3nccnc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1cc(F)ccc1F.
What is the InChIKey of 1-[(2,5-difluorophenyl)methyl]-3-(2,4-dioxo-1H-pteridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid?
The InChIKey is ZIMXGDKKVKTNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12F5N5O4/c24-12-2-3-14(25)10(7-12)9-32-15-4-1-11(23(26,27)28)8-13(15)17(18(32)21(35)36)33-20(34)16-19(31-22(33)37)30-6-5-29-16/h1-8H,9H2,(H,35,36)(H,30,31,37).
What are the key properties of 1-[(2,5-difluorophenyl)methyl]-3-(2,4-dioxo-1H-pteridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid?
1-[(2,5-difluorophenyl)methyl]-3-(2,4-dioxo-1H-pteridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid has a molecular weight of 517.37 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-difluorophenyl)methyl]-3-(2,4-dioxo-1H-pteridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid is sourced from PubChem (CID 56661910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).