1-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-(1H-1,2,4-triazol-5-yl)ethane-1,2-dione

C18H12FN5O2 — CID 10154815

IUPAC1-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-(1H-1,2,4-triazol-5-yl)ethane-1,2-dione
SMILESO=C(C(=O)c1cn(Cc2ccc(F)cc2)c2ncccc12)c1ncn[nH]1
InChIInChI=1S/C18H12FN5O2/c19-12-5-3-11(4-6-12)8-24-9-14(13-2-1-7-20-18(13)24)15(25)16(26)17-21-10-22-23-17/h1-7,9-10H,8H2,(H,21,22,23)
InChIKeyPXHRGKQLIMPARV-UHFFFAOYSA-N
MW349.33 g/mol
LogP2.41
Rot. Bonds5

About 1-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-(1H-1,2,4-triazol-5-yl)ethane-1,2-dione

1-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-(1H-1,2,4-triazol-5-yl)ethane-1,2-dione (PubChem CID 10154815) has the molecular formula C18H12FN5O2 and a molecular weight of 349.33 g/mol. Its IUPAC name is 1-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-(1H-1,2,4-triazol-5-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-(1H-1,2,4-triazol-5-yl)ethane-1,2-dione
PubChem CID10154815
Molecular FormulaC18H12FN5O2
Molecular Weight349.33 g/mol
Exact Mass349.10
IUPAC Name1-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-(1H-1,2,4-triazol-5-yl)ethane-1,2-dione
SMILESO=C(C(=O)c1cn(Cc2ccc(F)cc2)c2ncccc12)c1ncn[nH]1
InChIInChI=1S/C18H12FN5O2/c19-12-5-3-11(4-6-12)8-24-9-14(13-2-1-7-20-18(13)24)15(25)16(26)17-21-10-22-23-17/h1-7,9-10H,8H2,(H,21,22,23)
InChIKeyPXHRGKQLIMPARV-UHFFFAOYSA-N
XLogP2.41
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.33
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethane;2-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]acetonitrile
CID 144849193
2-[1-[(2,6-difluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-oxoacetamide
CID 91040073
1-[6-chloro-1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione
CID 90943450
N-(3,5-dichloro-4-pyridinyl)-2-oxo-2-[1-[(2,3,5,6-tetradeuterio-4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]acetamide
CID 110170775
2-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]-N-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-2-oxoacetamide;1-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione
CID 162081237
methyl 1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxylate
CID 134177975
1-[4-benzoyl-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69141229
2-(1-benzylpyrrolo[2,3-b]pyridin-3-yl)-3,3,3-trifluoro-2-hydroxypropanoic acid
CID 141173572
3-[4-[(4-fluorophenyl)methyl]furan-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69140222
1-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-2,2,2-trifluoroethanone
CID 2768415
1-ethyl-N-[(4-methylsulfanylphenyl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide
CID 53162947
methyl 2-(1-butylpyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetate
CID 58719772

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-(1H-1,2,4-triazol-5-yl)ethane-1,2-dione?
The IUPAC name of 1-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-(1H-1,2,4-triazol-5-yl)ethane-1,2-dione (CID 10154815) is 1-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-(1H-1,2,4-triazol-5-yl)ethane-1,2-dione.
What is the SMILES notation for 1-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-(1H-1,2,4-triazol-5-yl)ethane-1,2-dione?
The canonical SMILES for 1-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-(1H-1,2,4-triazol-5-yl)ethane-1,2-dione is O=C(C(=O)c1cn(Cc2ccc(F)cc2)c2ncccc12)c1ncn[nH]1.
What is the InChIKey of 1-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-(1H-1,2,4-triazol-5-yl)ethane-1,2-dione?
The InChIKey is PXHRGKQLIMPARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12FN5O2/c19-12-5-3-11(4-6-12)8-24-9-14(13-2-1-7-20-18(13)24)15(25)16(26)17-21-10-22-23-17/h1-7,9-10H,8H2,(H,21,22,23).
What are the key properties of 1-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-(1H-1,2,4-triazol-5-yl)ethane-1,2-dione?
1-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-(1H-1,2,4-triazol-5-yl)ethane-1,2-dione has a molecular weight of 349.33 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-(1H-1,2,4-triazol-5-yl)ethane-1,2-dione is sourced from PubChem (CID 10154815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).