2-ethyl-4-[4-methyl-3-(2,2,2-trifluoroethylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid

C18H17F3N4O2 — CID 134538082

IUPAC2-ethyl-4-[4-methyl-3-(2,2,2-trifluoroethylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
SMILESCCc1nc(-c2ccc(C)c(NCC(F)(F)F)c2)c2c(C(=O)O)c[nH]c2n1
InChIInChI=1S/C18H17F3N4O2/c1-3-13-24-15(14-11(17(26)27)7-22-16(14)25-13)10-5-4-9(2)12(6-10)23-8-18(19,20)21/h4-7,23H,3,8H2,1-2H3,(H,26,27)(H,22,24,25)
InChIKeyWBKQHCYUPGBBSI-UHFFFAOYSA-N
MW378.35 g/mol
LogP4.17
Rot. Bonds5

About 2-ethyl-4-[4-methyl-3-(2,2,2-trifluoroethylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid

2-ethyl-4-[4-methyl-3-(2,2,2-trifluoroethylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid (PubChem CID 134538082) has the molecular formula C18H17F3N4O2 and a molecular weight of 378.35 g/mol. Its IUPAC name is 2-ethyl-4-[4-methyl-3-(2,2,2-trifluoroethylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-4-[4-methyl-3-(2,2,2-trifluoroethylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
PubChem CID134538082
Molecular FormulaC18H17F3N4O2
Molecular Weight378.35 g/mol
Exact Mass378.13
IUPAC Name2-ethyl-4-[4-methyl-3-(2,2,2-trifluoroethylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
SMILESCCc1nc(-c2ccc(C)c(NCC(F)(F)F)c2)c2c(C(=O)O)c[nH]c2n1
InChIInChI=1S/C18H17F3N4O2/c1-3-13-24-15(14-11(17(26)27)7-22-16(14)25-13)10-5-4-9(2)12(6-10)23-8-18(19,20)21/h4-7,23H,3,8H2,1-2H3,(H,26,27)(H,22,24,25)
InChIKeyWBKQHCYUPGBBSI-UHFFFAOYSA-N
XLogP4.17
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[4-methyl-3-(2,2,2-trifluoroethylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-ethyl-4-[4-methyl-3-(2,2,2-trifluoroethylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid (CID 134538082) is 2-ethyl-4-[4-methyl-3-(2,2,2-trifluoroethylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-ethyl-4-[4-methyl-3-(2,2,2-trifluoroethylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-ethyl-4-[4-methyl-3-(2,2,2-trifluoroethylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid is CCc1nc(-c2ccc(C)c(NCC(F)(F)F)c2)c2c(C(=O)O)c[nH]c2n1.
What is the InChIKey of 2-ethyl-4-[4-methyl-3-(2,2,2-trifluoroethylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
The InChIKey is WBKQHCYUPGBBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O2/c1-3-13-24-15(14-11(17(26)27)7-22-16(14)25-13)10-5-4-9(2)12(6-10)23-8-18(19,20)21/h4-7,23H,3,8H2,1-2H3,(H,26,27)(H,22,24,25).
What are the key properties of 2-ethyl-4-[4-methyl-3-(2,2,2-trifluoroethylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
2-ethyl-4-[4-methyl-3-(2,2,2-trifluoroethylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid has a molecular weight of 378.35 g/mol, XLogP of 4.17, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[4-methyl-3-(2,2,2-trifluoroethylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 134538082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).