1-[(2,5-difluorophenyl)methyl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid

C22H14F5N3O4 — CID 58331373

IUPAC1-[(2,5-difluorophenyl)methyl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid
SMILESCc1cc(=O)n(-c2c(C(=O)O)n(Cc3cc(F)ccc3F)c3ccc(C(F)(F)F)cc23)c(=O)[nH]1
InChIInChI=1S/C22H14F5N3O4/c1-10-6-17(31)30(21(34)28-10)18-14-8-12(22(25,26)27)2-5-16(14)29(19(18)20(32)33)9-11-7-13(23)3-4-15(11)24/h2-8H,9H2,1H3,(H,28,34)(H,32,33)
InChIKeyHWOFPYDDJXCVKT-UHFFFAOYSA-N
MW479.36 g/mol
LogP3.83
Rot. Bonds4

About 1-[(2,5-difluorophenyl)methyl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid

1-[(2,5-difluorophenyl)methyl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid (PubChem CID 58331373) has the molecular formula C22H14F5N3O4 and a molecular weight of 479.36 g/mol. Its IUPAC name is 1-[(2,5-difluorophenyl)methyl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2,5-difluorophenyl)methyl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid
PubChem CID58331373
Molecular FormulaC22H14F5N3O4
Molecular Weight479.36 g/mol
Exact Mass479.09
IUPAC Name1-[(2,5-difluorophenyl)methyl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid
SMILESCc1cc(=O)n(-c2c(C(=O)O)n(Cc3cc(F)ccc3F)c3ccc(C(F)(F)F)cc23)c(=O)[nH]1
InChIInChI=1S/C22H14F5N3O4/c1-10-6-17(31)30(21(34)28-10)18-14-8-12(22(25,26)27)2-5-16(14)29(19(18)20(32)33)9-11-7-13(23)3-4-15(11)24/h2-8H,9H2,1H3,(H,28,34)(H,32,33)
InChIKeyHWOFPYDDJXCVKT-UHFFFAOYSA-N
XLogP3.83
TPSA97.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.36
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-difluorophenyl)methyl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid?
The IUPAC name of 1-[(2,5-difluorophenyl)methyl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid (CID 58331373) is 1-[(2,5-difluorophenyl)methyl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid.
What is the SMILES notation for 1-[(2,5-difluorophenyl)methyl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid?
The canonical SMILES for 1-[(2,5-difluorophenyl)methyl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid is Cc1cc(=O)n(-c2c(C(=O)O)n(Cc3cc(F)ccc3F)c3ccc(C(F)(F)F)cc23)c(=O)[nH]1.
What is the InChIKey of 1-[(2,5-difluorophenyl)methyl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid?
The InChIKey is HWOFPYDDJXCVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F5N3O4/c1-10-6-17(31)30(21(34)28-10)18-14-8-12(22(25,26)27)2-5-16(14)29(19(18)20(32)33)9-11-7-13(23)3-4-15(11)24/h2-8H,9H2,1H3,(H,28,34)(H,32,33).
What are the key properties of 1-[(2,5-difluorophenyl)methyl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid?
1-[(2,5-difluorophenyl)methyl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid has a molecular weight of 479.36 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-difluorophenyl)methyl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid is sourced from PubChem (CID 58331373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).