5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-fluorothiophene-2-carboxylic acid

C21H15F2N5O3S — CID 135333111

IUPAC5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-fluorothiophene-2-carboxylic acid
SMILESCOc1ccc(F)c2c1cc(C#N)n2CCNc1cc(-c2cc(F)c(C(=O)O)s2)ncn1
InChIInChI=1S/C21H15F2N5O3S/c1-31-16-3-2-13(22)19-12(16)6-11(9-24)28(19)5-4-25-18-8-15(26-10-27-18)17-7-14(23)20(32-17)21(29)30/h2-3,6-8,10H,4-5H2,1H3,(H,29,30)(H,25,26,27)
InChIKeyQDEUHPKOKNQRQG-UHFFFAOYSA-N
MW455.45 g/mol
LogP4.13
Rot. Bonds7

About 5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-fluorothiophene-2-carboxylic acid

5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-fluorothiophene-2-carboxylic acid (PubChem CID 135333111) has the molecular formula C21H15F2N5O3S and a molecular weight of 455.45 g/mol. Its IUPAC name is 5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-fluorothiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-fluorothiophene-2-carboxylic acid
PubChem CID135333111
Molecular FormulaC21H15F2N5O3S
Molecular Weight455.45 g/mol
Exact Mass455.09
IUPAC Name5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-fluorothiophene-2-carboxylic acid
SMILESCOc1ccc(F)c2c1cc(C#N)n2CCNc1cc(-c2cc(F)c(C(=O)O)s2)ncn1
InChIInChI=1S/C21H15F2N5O3S/c1-31-16-3-2-13(22)19-12(16)6-11(9-24)28(19)5-4-25-18-8-15(26-10-27-18)17-7-14(23)20(32-17)21(29)30/h2-3,6-8,10H,4-5H2,1H3,(H,29,30)(H,25,26,27)
InChIKeyQDEUHPKOKNQRQG-UHFFFAOYSA-N
XLogP4.13
TPSA113.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.45
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-fluorothiophene-2-carboxylic acid?
The IUPAC name of 5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-fluorothiophene-2-carboxylic acid (CID 135333111) is 5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-fluorothiophene-2-carboxylic acid.
What is the SMILES notation for 5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-fluorothiophene-2-carboxylic acid?
The canonical SMILES for 5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-fluorothiophene-2-carboxylic acid is COc1ccc(F)c2c1cc(C#N)n2CCNc1cc(-c2cc(F)c(C(=O)O)s2)ncn1.
What is the InChIKey of 5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-fluorothiophene-2-carboxylic acid?
The InChIKey is QDEUHPKOKNQRQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2N5O3S/c1-31-16-3-2-13(22)19-12(16)6-11(9-24)28(19)5-4-25-18-8-15(26-10-27-18)17-7-14(23)20(32-17)21(29)30/h2-3,6-8,10H,4-5H2,1H3,(H,29,30)(H,25,26,27).
What are the key properties of 5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-fluorothiophene-2-carboxylic acid?
5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-fluorothiophene-2-carboxylic acid has a molecular weight of 455.45 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-fluorothiophene-2-carboxylic acid is sourced from PubChem (CID 135333111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).