5-[6-[2-(3,7-difluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-3-(trifluoromethyl)thiophene-2-carboxylic acid

C22H17F5N4O3S — CID 135333223

IUPAC5-[6-[2-(3,7-difluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-3-(trifluoromethyl)thiophene-2-carboxylic acid
SMILESCOc1ccc(F)c2c1c(F)c(C)n2CCNc1cc(-c2cc(C(F)(F)F)c(C(=O)O)s2)ncn1
InChIInChI=1S/C22H17F5N4O3S/c1-10-18(24)17-14(34-2)4-3-12(23)19(17)31(10)6-5-28-16-8-13(29-9-30-16)15-7-11(22(25,26)27)20(35-15)21(32)33/h3-4,7-9H,5-6H2,1-2H3,(H,32,33)(H,28,29,30)
InChIKeyOOIUGMJBQYDIBH-UHFFFAOYSA-N
MW512.46 g/mol
LogP5.58
Rot. Bonds7

About 5-[6-[2-(3,7-difluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-3-(trifluoromethyl)thiophene-2-carboxylic acid

5-[6-[2-(3,7-difluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-3-(trifluoromethyl)thiophene-2-carboxylic acid (PubChem CID 135333223) has the molecular formula C22H17F5N4O3S and a molecular weight of 512.46 g/mol. Its IUPAC name is 5-[6-[2-(3,7-difluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-3-(trifluoromethyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[6-[2-(3,7-difluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-3-(trifluoromethyl)thiophene-2-carboxylic acid
PubChem CID135333223
Molecular FormulaC22H17F5N4O3S
Molecular Weight512.46 g/mol
Exact Mass512.09
IUPAC Name5-[6-[2-(3,7-difluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-3-(trifluoromethyl)thiophene-2-carboxylic acid
SMILESCOc1ccc(F)c2c1c(F)c(C)n2CCNc1cc(-c2cc(C(F)(F)F)c(C(=O)O)s2)ncn1
InChIInChI=1S/C22H17F5N4O3S/c1-10-18(24)17-14(34-2)4-3-12(23)19(17)31(10)6-5-28-16-8-13(29-9-30-16)15-7-11(22(25,26)27)20(35-15)21(32)33/h3-4,7-9H,5-6H2,1-2H3,(H,32,33)(H,28,29,30)
InChIKeyOOIUGMJBQYDIBH-UHFFFAOYSA-N
XLogP5.58
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.46
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[2-(3,7-difluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-3-(trifluoromethyl)thiophene-2-carboxylic acid?
The IUPAC name of 5-[6-[2-(3,7-difluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-3-(trifluoromethyl)thiophene-2-carboxylic acid (CID 135333223) is 5-[6-[2-(3,7-difluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-3-(trifluoromethyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[6-[2-(3,7-difluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-3-(trifluoromethyl)thiophene-2-carboxylic acid?
The canonical SMILES for 5-[6-[2-(3,7-difluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-3-(trifluoromethyl)thiophene-2-carboxylic acid is COc1ccc(F)c2c1c(F)c(C)n2CCNc1cc(-c2cc(C(F)(F)F)c(C(=O)O)s2)ncn1.
What is the InChIKey of 5-[6-[2-(3,7-difluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-3-(trifluoromethyl)thiophene-2-carboxylic acid?
The InChIKey is OOIUGMJBQYDIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F5N4O3S/c1-10-18(24)17-14(34-2)4-3-12(23)19(17)31(10)6-5-28-16-8-13(29-9-30-16)15-7-11(22(25,26)27)20(35-15)21(32)33/h3-4,7-9H,5-6H2,1-2H3,(H,32,33)(H,28,29,30).
What are the key properties of 5-[6-[2-(3,7-difluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-3-(trifluoromethyl)thiophene-2-carboxylic acid?
5-[6-[2-(3,7-difluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-3-(trifluoromethyl)thiophene-2-carboxylic acid has a molecular weight of 512.46 g/mol, XLogP of 5.58, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[2-(3,7-difluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-3-(trifluoromethyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 135333223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).