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

C13H6ClF3N4O2 — CID 175580877

IUPAC2-[4-chloro-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-n2cc(C(F)(F)F)c3c(Cl)ncnc32)c1
InChIInChI=1S/C13H6ClF3N4O2/c14-10-9-7(13(15,16)17)4-21(11(9)20-5-19-10)8-3-6(12(22)23)1-2-18-8/h1-5H,(H,22,23)
InChIKeyVKCFODNUZDWXNB-UHFFFAOYSA-N
MW342.66 g/mol
LogP3.19
Rot. Bonds2

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

2-[4-chloro-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carboxylic acid (PubChem CID 175580877) has the molecular formula C13H6ClF3N4O2 and a molecular weight of 342.66 g/mol. Its IUPAC name is 2-[4-chloro-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-chloro-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carboxylic acid
PubChem CID175580877
Molecular FormulaC13H6ClF3N4O2
Molecular Weight342.66 g/mol
Exact Mass342.01
IUPAC Name2-[4-chloro-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-n2cc(C(F)(F)F)c3c(Cl)ncnc32)c1
InChIInChI=1S/C13H6ClF3N4O2/c14-10-9-7(13(15,16)17)4-21(11(9)20-5-19-10)8-3-6(12(22)23)1-2-18-8/h1-5H,(H,22,23)
InChIKeyVKCFODNUZDWXNB-UHFFFAOYSA-N
XLogP3.19
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.66
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-methoxy-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carboxylic acid
CID 175580531
2-(5-iodo-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)pyridine-4-carboxylic acid;nitrous acid
CID 175580413
2-(5-tert-butyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)pyridine-4-carboxylic acid;nitrous acid
CID 175580452
2-(5-bromo-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)pyridine-4-carboxylic acid;nitrous acid
CID 175580611
2-(2-propan-2-ylimidazol-1-yl)pyridine-4-carboxylic acid
CID 28560964
2-[4-chloro-2-(trifluoromethyl)anilino]pyridine-4-carboxylic acid
CID 28537506
tert-butyl 4-[7-(4-cyano-2-pyridinyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 175580301
2-(4-methylpiperazin-1-yl)pyridine-4-carboxylic acid
CID 6484238
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-piperidin-1-ylpyridine-4-carboxamide
CID 109166248
2-(3-azabicyclo[3.1.0]hexan-3-yl)pyridine-4-carboxylic acid
CID 83832434
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide
CID 109168617
2-[2-(trifluoromethyl)phenyl]sulfanylpyridine-4-carboxylic acid
CID 62315096

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[4-chloro-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carboxylic acid (CID 175580877) is 2-[4-chloro-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[4-chloro-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[4-chloro-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carboxylic acid is O=C(O)c1ccnc(-n2cc(C(F)(F)F)c3c(Cl)ncnc32)c1.
What is the InChIKey of 2-[4-chloro-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carboxylic acid?
The InChIKey is VKCFODNUZDWXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6ClF3N4O2/c14-10-9-7(13(15,16)17)4-21(11(9)20-5-19-10)8-3-6(12(22)23)1-2-18-8/h1-5H,(H,22,23).
What are the key properties of 2-[4-chloro-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carboxylic acid?
2-[4-chloro-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carboxylic acid has a molecular weight of 342.66 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 175580877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).