1-[(2-amino-4-pyridinyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethoxy)indole-2-carboxylic acid

C21H15F3N4O4 — CID 56950714

IUPAC1-[(2-amino-4-pyridinyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethoxy)indole-2-carboxylic acid
SMILESNc1cc(Cn2c(C(=O)O)c(-c3ccc[nH]c3=O)c3cc(OC(F)(F)F)ccc32)ccn1
InChIInChI=1S/C21H15F3N4O4/c22-21(23,24)32-12-3-4-15-14(9-12)17(13-2-1-6-27-19(13)29)18(20(30)31)28(15)10-11-5-7-26-16(25)8-11/h1-9H,10H2,(H2,25,26)(H,27,29)(H,30,31)
InChIKeyLJYYZKZHPKOCTR-UHFFFAOYSA-N
MW444.37 g/mol
LogP3.62
Rot. Bonds5

About 1-[(2-amino-4-pyridinyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethoxy)indole-2-carboxylic acid

1-[(2-amino-4-pyridinyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethoxy)indole-2-carboxylic acid (PubChem CID 56950714) has the molecular formula C21H15F3N4O4 and a molecular weight of 444.37 g/mol. Its IUPAC name is 1-[(2-amino-4-pyridinyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethoxy)indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-amino-4-pyridinyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethoxy)indole-2-carboxylic acid
PubChem CID56950714
Molecular FormulaC21H15F3N4O4
Molecular Weight444.37 g/mol
Exact Mass444.10
IUPAC Name1-[(2-amino-4-pyridinyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethoxy)indole-2-carboxylic acid
SMILESNc1cc(Cn2c(C(=O)O)c(-c3ccc[nH]c3=O)c3cc(OC(F)(F)F)ccc32)ccn1
InChIInChI=1S/C21H15F3N4O4/c22-21(23,24)32-12-3-4-15-14(9-12)17(13-2-1-6-27-19(13)29)18(20(30)31)28(15)10-11-5-7-26-16(25)8-11/h1-9H,10H2,(H2,25,26)(H,27,29)(H,30,31)
InChIKeyLJYYZKZHPKOCTR-UHFFFAOYSA-N
XLogP3.62
TPSA123.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.37
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-amino-4-pyridinyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethoxy)indole-2-carboxylic acid?
The IUPAC name of 1-[(2-amino-4-pyridinyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethoxy)indole-2-carboxylic acid (CID 56950714) is 1-[(2-amino-4-pyridinyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethoxy)indole-2-carboxylic acid.
What is the SMILES notation for 1-[(2-amino-4-pyridinyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethoxy)indole-2-carboxylic acid?
The canonical SMILES for 1-[(2-amino-4-pyridinyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethoxy)indole-2-carboxylic acid is Nc1cc(Cn2c(C(=O)O)c(-c3ccc[nH]c3=O)c3cc(OC(F)(F)F)ccc32)ccn1.
What is the InChIKey of 1-[(2-amino-4-pyridinyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethoxy)indole-2-carboxylic acid?
The InChIKey is LJYYZKZHPKOCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O4/c22-21(23,24)32-12-3-4-15-14(9-12)17(13-2-1-6-27-19(13)29)18(20(30)31)28(15)10-11-5-7-26-16(25)8-11/h1-9H,10H2,(H2,25,26)(H,27,29)(H,30,31).
What are the key properties of 1-[(2-amino-4-pyridinyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethoxy)indole-2-carboxylic acid?
1-[(2-amino-4-pyridinyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethoxy)indole-2-carboxylic acid has a molecular weight of 444.37 g/mol, XLogP of 3.62, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-amino-4-pyridinyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethoxy)indole-2-carboxylic acid is sourced from PubChem (CID 56950714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).