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

C16H13F3N4O2 — CID 134538091

IUPAC4-[4-methyl-3-(2,2,2-trifluoroethylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
SMILESCc1ccc(-c2ncnc3[nH]cc(C(=O)O)c23)cc1NCC(F)(F)F
InChIInChI=1S/C16H13F3N4O2/c1-8-2-3-9(4-11(8)21-6-16(17,18)19)13-12-10(15(24)25)5-20-14(12)23-7-22-13/h2-5,7,21H,6H2,1H3,(H,24,25)(H,20,22,23)
InChIKeyYPALKELOZVANHX-UHFFFAOYSA-N
MW350.30 g/mol
LogP3.61
Rot. Bonds4

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

4-[4-methyl-3-(2,2,2-trifluoroethylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid (PubChem CID 134538091) has the molecular formula C16H13F3N4O2 and a molecular weight of 350.30 g/mol. Its IUPAC name is 4-[4-methyl-3-(2,2,2-trifluoroethylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[4-methyl-3-(2,2,2-trifluoroethylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
PubChem CID134538091
Molecular FormulaC16H13F3N4O2
Molecular Weight350.30 g/mol
Exact Mass350.10
IUPAC Name4-[4-methyl-3-(2,2,2-trifluoroethylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
SMILESCc1ccc(-c2ncnc3[nH]cc(C(=O)O)c23)cc1NCC(F)(F)F
InChIInChI=1S/C16H13F3N4O2/c1-8-2-3-9(4-11(8)21-6-16(17,18)19)13-12-10(15(24)25)5-20-14(12)23-7-22-13/h2-5,7,21H,6H2,1H3,(H,24,25)(H,20,22,23)
InChIKeyYPALKELOZVANHX-UHFFFAOYSA-N
XLogP3.61
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.30
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-methyl-3-(2,2,2-trifluoroethylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[4-methyl-3-(2,2,2-trifluoroethylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid (CID 134538091) is 4-[4-methyl-3-(2,2,2-trifluoroethylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[4-methyl-3-(2,2,2-trifluoroethylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[4-methyl-3-(2,2,2-trifluoroethylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid is Cc1ccc(-c2ncnc3[nH]cc(C(=O)O)c23)cc1NCC(F)(F)F.
What is the InChIKey of 4-[4-methyl-3-(2,2,2-trifluoroethylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
The InChIKey is YPALKELOZVANHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N4O2/c1-8-2-3-9(4-11(8)21-6-16(17,18)19)13-12-10(15(24)25)5-20-14(12)23-7-22-13/h2-5,7,21H,6H2,1H3,(H,24,25)(H,20,22,23).
What are the key properties of 4-[4-methyl-3-(2,2,2-trifluoroethylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
4-[4-methyl-3-(2,2,2-trifluoroethylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid has a molecular weight of 350.30 g/mol, XLogP of 3.61, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methyl-3-(2,2,2-trifluoroethylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 134538091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).