5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxy-N-sulfamoylthiophene-2-carboxamide

C23H22FN7O5S2 — CID 135333563

IUPAC5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxy-N-sulfamoylthiophene-2-carboxamide
SMILESCCOc1cc(-c2cc(NCCn3c(C#N)cc4c(OC)ccc(F)c43)ncn2)sc1C(=O)NS(N)(=O)=O
InChIInChI=1S/C23H22FN7O5S2/c1-3-36-18-10-19(37-22(18)23(32)30-38(26,33)34)16-9-20(29-12-28-16)27-6-7-31-13(11-25)8-14-17(35-2)5-4-15(24)21(14)31/h4-5,8-10,12H,3,6-7H2,1-2H3,(H,30,32)(H2,26,33,34)(H,27,28,29)
InChIKeyZCXCRKDJOGGYKK-UHFFFAOYSA-N
MW559.61 g/mol
LogP2.62
Rot. Bonds10

About 5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxy-N-sulfamoylthiophene-2-carboxamide

5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxy-N-sulfamoylthiophene-2-carboxamide (PubChem CID 135333563) has the molecular formula C23H22FN7O5S2 and a molecular weight of 559.61 g/mol. Its IUPAC name is 5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxy-N-sulfamoylthiophene-2-carboxamide.

Molecular Properties

Compound Name5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxy-N-sulfamoylthiophene-2-carboxamide
PubChem CID135333563
Molecular FormulaC23H22FN7O5S2
Molecular Weight559.61 g/mol
Exact Mass559.11
IUPAC Name5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxy-N-sulfamoylthiophene-2-carboxamide
SMILESCCOc1cc(-c2cc(NCCn3c(C#N)cc4c(OC)ccc(F)c43)ncn2)sc1C(=O)NS(N)(=O)=O
InChIInChI=1S/C23H22FN7O5S2/c1-3-36-18-10-19(37-22(18)23(32)30-38(26,33)34)16-9-20(29-12-28-16)27-6-7-31-13(11-25)8-14-17(35-2)5-4-15(24)21(14)31/h4-5,8-10,12H,3,6-7H2,1-2H3,(H,30,32)(H2,26,33,34)(H,27,28,29)
InChIKeyZCXCRKDJOGGYKK-UHFFFAOYSA-N
XLogP2.62
TPSA174.25 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.61
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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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-ethoxy-N-sulfamoylthiophene-2-carboxamide?
The IUPAC name of 5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxy-N-sulfamoylthiophene-2-carboxamide (CID 135333563) is 5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxy-N-sulfamoylthiophene-2-carboxamide.
What is the SMILES notation for 5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxy-N-sulfamoylthiophene-2-carboxamide?
The canonical SMILES for 5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxy-N-sulfamoylthiophene-2-carboxamide is CCOc1cc(-c2cc(NCCn3c(C#N)cc4c(OC)ccc(F)c43)ncn2)sc1C(=O)NS(N)(=O)=O.
What is the InChIKey of 5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxy-N-sulfamoylthiophene-2-carboxamide?
The InChIKey is ZCXCRKDJOGGYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN7O5S2/c1-3-36-18-10-19(37-22(18)23(32)30-38(26,33)34)16-9-20(29-12-28-16)27-6-7-31-13(11-25)8-14-17(35-2)5-4-15(24)21(14)31/h4-5,8-10,12H,3,6-7H2,1-2H3,(H,30,32)(H2,26,33,34)(H,27,28,29).
What are the key properties of 5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxy-N-sulfamoylthiophene-2-carboxamide?
5-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxy-N-sulfamoylthiophene-2-carboxamide has a molecular weight of 559.61 g/mol, XLogP of 2.62, 10 rotatable bonds, 3 hydrogen bond donors, and 11 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-ethoxy-N-sulfamoylthiophene-2-carboxamide is sourced from PubChem (CID 135333563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).