4-[1-methyl-3-[5-(trifluoromethoxy)-2-pyridinyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine

C17H12F3N5O — CID 162760917

IUPAC4-[1-methyl-3-[5-(trifluoromethoxy)-2-pyridinyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
SMILESCn1cc(-c2ccnc3[nH]ccc23)c(-c2ccc(OC(F)(F)F)cn2)n1
InChIInChI=1S/C17H12F3N5O/c1-25-9-13(11-4-6-21-16-12(11)5-7-22-16)15(24-25)14-3-2-10(8-23-14)26-17(18,19)20/h2-9H,1H3,(H,21,22)
InChIKeyCEOLLMQNIMNGLL-UHFFFAOYSA-N
MW359.31 g/mol
LogP3.92
Rot. Bonds3

About 4-[1-methyl-3-[5-(trifluoromethoxy)-2-pyridinyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine

4-[1-methyl-3-[5-(trifluoromethoxy)-2-pyridinyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 162760917) has the molecular formula C17H12F3N5O and a molecular weight of 359.31 g/mol. Its IUPAC name is 4-[1-methyl-3-[5-(trifluoromethoxy)-2-pyridinyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name4-[1-methyl-3-[5-(trifluoromethoxy)-2-pyridinyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID162760917
Molecular FormulaC17H12F3N5O
Molecular Weight359.31 g/mol
Exact Mass359.10
IUPAC Name4-[1-methyl-3-[5-(trifluoromethoxy)-2-pyridinyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
SMILESCn1cc(-c2ccnc3[nH]ccc23)c(-c2ccc(OC(F)(F)F)cn2)n1
InChIInChI=1S/C17H12F3N5O/c1-25-9-13(11-4-6-21-16-12(11)5-7-22-16)15(24-25)14-3-2-10(8-23-14)26-17(18,19)20/h2-9H,1H3,(H,21,22)
InChIKeyCEOLLMQNIMNGLL-UHFFFAOYSA-N
XLogP3.92
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.31
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-methyl-3-[5-(trifluoromethoxy)-2-pyridinyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 4-[1-methyl-3-[5-(trifluoromethoxy)-2-pyridinyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine (CID 162760917) is 4-[1-methyl-3-[5-(trifluoromethoxy)-2-pyridinyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 4-[1-methyl-3-[5-(trifluoromethoxy)-2-pyridinyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 4-[1-methyl-3-[5-(trifluoromethoxy)-2-pyridinyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine is Cn1cc(-c2ccnc3[nH]ccc23)c(-c2ccc(OC(F)(F)F)cn2)n1.
What is the InChIKey of 4-[1-methyl-3-[5-(trifluoromethoxy)-2-pyridinyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is CEOLLMQNIMNGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N5O/c1-25-9-13(11-4-6-21-16-12(11)5-7-22-16)15(24-25)14-3-2-10(8-23-14)26-17(18,19)20/h2-9H,1H3,(H,21,22).
What are the key properties of 4-[1-methyl-3-[5-(trifluoromethoxy)-2-pyridinyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine?
4-[1-methyl-3-[5-(trifluoromethoxy)-2-pyridinyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 359.31 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-methyl-3-[5-(trifluoromethoxy)-2-pyridinyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 162760917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).