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

C23H15ClF2N6O2 — CID 127030562

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

1-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-5-methyltriazole-4-carboxamide (PubChem CID 127030562) has the molecular formula C23H15ClF2N6O2 and a molecular weight of 480.86 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-5-methyltriazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-5-methyltriazole-4-carboxamide
• PubChem CID: 127030562
• Molecular Formula: C23H15ClF2N6O2
• Molecular Weight: 480.86 g/mol
• Exact Mass: 480.09
• IUPAC Name: 1-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-5-methyltriazole-4-carboxamide
• SMILES: Cc1c(C(=O)Nc2ccc(Oc3ccnc4[nH]ccc34)c(F)c2)nnn1-c1ccc(F)c(Cl)c1
• InChI: InChI=1S/C23H15ClF2N6O2/c1-12-21(30-31-32(12)14-3-4-17(25)16(24)11-14)23(33)29-13-2-5-20(18(26)10-13)34-19-7-9-28-22-15(19)6-8-27-22/h2-11H,1H3,(H,27,28)(H,29,33)
• InChIKey: SNUDMZJVSZIJEX-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 97.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.86
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-5-methyltriazole-4-carboxamide?

The IUPAC name of 1-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-5-methyltriazole-4-carboxamide (CID 127030562) is 1-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-5-methyltriazole-4-carboxamide.

What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-5-methyltriazole-4-carboxamide?

The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-5-methyltriazole-4-carboxamide is Cc1c(C(=O)Nc2ccc(Oc3ccnc4[nH]ccc34)c(F)c2)nnn1-c1ccc(F)c(Cl)c1.

What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-5-methyltriazole-4-carboxamide?

The InChIKey is SNUDMZJVSZIJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClF2N6O2/c1-12-21(30-31-32(12)14-3-4-17(25)16(24)11-14)23(33)29-13-2-5-20(18(26)10-13)34-19-7-9-28-22-15(19)6-8-27-22/h2-11H,1H3,(H,27,28)(H,29,33).

What are the key properties of 1-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-5-methyltriazole-4-carboxamide?

1-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-5-methyltriazole-4-carboxamide has a molecular weight of 480.86 g/mol, XLogP of 5.43, 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)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 127030562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).