1-[6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbaldehyde

C16H9F3N6O — CID 156811370

IUPAC1-[6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbaldehyde
SMILESO=Cc1cnc2c(ccn2-c2ccc(-c3n[nH]c(C(F)(F)F)n3)nc2)c1
InChIInChI=1S/C16H9F3N6O/c17-16(18,19)15-22-13(23-24-15)12-2-1-11(7-20-12)25-4-3-10-5-9(8-26)6-21-14(10)25/h1-8H,(H,22,23,24)
InChIKeyQYHKDDJXUIXOBY-UHFFFAOYSA-N
MW358.28 g/mol
LogP3.04
Rot. Bonds3

About 1-[6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbaldehyde

1-[6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbaldehyde (PubChem CID 156811370) has the molecular formula C16H9F3N6O and a molecular weight of 358.28 g/mol. Its IUPAC name is 1-[6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbaldehyde.

Molecular Properties

Compound Name1-[6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbaldehyde
PubChem CID156811370
Molecular FormulaC16H9F3N6O
Molecular Weight358.28 g/mol
Exact Mass358.08
IUPAC Name1-[6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbaldehyde
SMILESO=Cc1cnc2c(ccn2-c2ccc(-c3n[nH]c(C(F)(F)F)n3)nc2)c1
InChIInChI=1S/C16H9F3N6O/c17-16(18,19)15-22-13(23-24-15)12-2-1-11(7-20-12)25-4-3-10-5-9(8-26)6-21-14(10)25/h1-8H,(H,22,23,24)
InChIKeyQYHKDDJXUIXOBY-UHFFFAOYSA-N
XLogP3.04
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.28
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

5-(5-formylpyrrolo[2,3-b]pyridin-1-yl)pyridine-2-carbonitrile
CID 163261106
1-[6-(3-methyl-3-methylsulfanylbut-1-ynyl)-3-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbaldehyde
CID 177185570
1-(5-chloro-3-pyridinyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde
CID 156810814
4-(5-formylpyrrolo[2,3-b]pyridin-1-yl)-2-hydroxybenzonitrile
CID 163260904
4-(5-formylpyrrolo[2,3-b]pyridin-1-yl)-N'-hydrazinylbenzenecarboximidamide
CID 163260922
1-[4-(5-formylpyrrolo[2,3-b]pyridin-1-yl)phenyl]cyclopropane-1-carboxylic acid
CID 177185591
1,2,3-trimethyl-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolo[3,2-c]pyridine
CID 90213733
5-ethenyl-1-(6-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridine
CID 156810816
5-(4-ethylphenyl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine
CID 102029072
4,4-difluoro-1-methylpiperidine;3-[[4-(5-formylpyrrolo[2,3-b]pyridin-1-yl)benzoyl]amino]-3-methylbutanoic acid
CID 163260929
4,4-difluoro-1-methylpiperidine;1-(6-formyl-3-pyridinyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde;N-methyl-1,2-oxazol-5-amine
CID 176677737
1-(6-hydroxy-1,2-dihydropyridin-3-yl)pyrrolo[2,3-b]pyridine-5-carbaldehyde
CID 163260956

Frequently Asked Questions

What is the IUPAC name of 1-[6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbaldehyde?
The IUPAC name of 1-[6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbaldehyde (CID 156811370) is 1-[6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbaldehyde.
What is the SMILES notation for 1-[6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbaldehyde?
The canonical SMILES for 1-[6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbaldehyde is O=Cc1cnc2c(ccn2-c2ccc(-c3n[nH]c(C(F)(F)F)n3)nc2)c1.
What is the InChIKey of 1-[6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbaldehyde?
The InChIKey is QYHKDDJXUIXOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F3N6O/c17-16(18,19)15-22-13(23-24-15)12-2-1-11(7-20-12)25-4-3-10-5-9(8-26)6-21-14(10)25/h1-8H,(H,22,23,24).
What are the key properties of 1-[6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbaldehyde?
1-[6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbaldehyde has a molecular weight of 358.28 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbaldehyde is sourced from PubChem (CID 156811370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).