2-[4-methoxy-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carboxylic acid

C14H9F3N4O3 — CID 175580531

IUPAC2-[4-methoxy-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carboxylic acid
SMILESCOc1ncnc2c1c(C(F)(F)F)cn2-c1cc(C(=O)O)ccn1
InChIInChI=1S/C14H9F3N4O3/c1-24-12-10-8(14(15,16)17)5-21(11(10)19-6-20-12)9-4-7(13(22)23)2-3-18-9/h2-6H,1H3,(H,22,23)
InChIKeyFQSPXEUKTPAPOQ-UHFFFAOYSA-N
MW338.25 g/mol
LogP2.54
Rot. Bonds3

About 2-[4-methoxy-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carboxylic acid

2-[4-methoxy-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carboxylic acid (PubChem CID 175580531) has the molecular formula C14H9F3N4O3 and a molecular weight of 338.25 g/mol. Its IUPAC name is 2-[4-methoxy-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-methoxy-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carboxylic acid
PubChem CID175580531
Molecular FormulaC14H9F3N4O3
Molecular Weight338.25 g/mol
Exact Mass338.06
IUPAC Name2-[4-methoxy-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carboxylic acid
SMILESCOc1ncnc2c1c(C(F)(F)F)cn2-c1cc(C(=O)O)ccn1
InChIInChI=1S/C14H9F3N4O3/c1-24-12-10-8(14(15,16)17)5-21(11(10)19-6-20-12)9-4-7(13(22)23)2-3-18-9/h2-6H,1H3,(H,22,23)
InChIKeyFQSPXEUKTPAPOQ-UHFFFAOYSA-N
XLogP2.54
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methoxy-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[4-methoxy-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carboxylic acid (CID 175580531) is 2-[4-methoxy-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[4-methoxy-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[4-methoxy-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carboxylic acid is COc1ncnc2c1c(C(F)(F)F)cn2-c1cc(C(=O)O)ccn1.
What is the InChIKey of 2-[4-methoxy-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carboxylic acid?
The InChIKey is FQSPXEUKTPAPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N4O3/c1-24-12-10-8(14(15,16)17)5-21(11(10)19-6-20-12)9-4-7(13(22)23)2-3-18-9/h2-6H,1H3,(H,22,23).
What are the key properties of 2-[4-methoxy-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carboxylic acid?
2-[4-methoxy-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carboxylic acid has a molecular weight of 338.25 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methoxy-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 175580531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).