1-(3-chloro-4-fluorophenyl)-5-methyl-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]triazole-4-carboxamide

C23H16ClFN6O2 — CID 127034389

IUPAC1-(3-chloro-4-fluorophenyl)-5-methyl-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]triazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc(Oc3ccnc4[nH]ccc34)cc2)nnn1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C23H16ClFN6O2/c1-13-21(29-30-31(13)15-4-7-19(25)18(24)12-15)23(32)28-14-2-5-16(6-3-14)33-20-9-11-27-22-17(20)8-10-26-22/h2-12H,1H3,(H,26,27)(H,28,32)
InChIKeyACJIAFNNEWUNMU-UHFFFAOYSA-N
MW462.87 g/mol
LogP5.29
Rot. Bonds5

About 1-(3-chloro-4-fluorophenyl)-5-methyl-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]triazole-4-carboxamide

1-(3-chloro-4-fluorophenyl)-5-methyl-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]triazole-4-carboxamide (PubChem CID 127034389) has the molecular formula C23H16ClFN6O2 and a molecular weight of 462.87 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-5-methyl-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-5-methyl-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]triazole-4-carboxamide
PubChem CID127034389
Molecular FormulaC23H16ClFN6O2
Molecular Weight462.87 g/mol
Exact Mass462.10
IUPAC Name1-(3-chloro-4-fluorophenyl)-5-methyl-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]triazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc(Oc3ccnc4[nH]ccc34)cc2)nnn1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C23H16ClFN6O2/c1-13-21(29-30-31(13)15-4-7-19(25)18(24)12-15)23(32)28-14-2-5-16(6-3-14)33-20-9-11-27-22-17(20)8-10-26-22/h2-12H,1H3,(H,26,27)(H,28,32)
InChIKeyACJIAFNNEWUNMU-UHFFFAOYSA-N
XLogP5.29
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.87
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(3-chloro-4-fluorophenyl)-5-methyl-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]triazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-5-methyl-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]triazole-4-carboxamide?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-5-methyl-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]triazole-4-carboxamide (CID 127034389) is 1-(3-chloro-4-fluorophenyl)-5-methyl-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]triazole-4-carboxamide.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-5-methyl-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]triazole-4-carboxamide?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-5-methyl-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]triazole-4-carboxamide is Cc1c(C(=O)Nc2ccc(Oc3ccnc4[nH]ccc34)cc2)nnn1-c1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-5-methyl-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]triazole-4-carboxamide?
The InChIKey is ACJIAFNNEWUNMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClFN6O2/c1-13-21(29-30-31(13)15-4-7-19(25)18(24)12-15)23(32)28-14-2-5-16(6-3-14)33-20-9-11-27-22-17(20)8-10-26-22/h2-12H,1H3,(H,26,27)(H,28,32).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-5-methyl-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]triazole-4-carboxamide?
1-(3-chloro-4-fluorophenyl)-5-methyl-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]triazole-4-carboxamide has a molecular weight of 462.87 g/mol, XLogP of 5.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-5-methyl-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]triazole-4-carboxamide is sourced from PubChem (CID 127034389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).