2-(4-fluorophenyl)-N-[4-[2-[2-methoxy-4-(1-methylpiperidin-4-yl)oxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide

C33H33FN6O3 — CID 54770360

About 2-(4-fluorophenyl)-N-[4-[2-[2-methoxy-4-(1-methylpiperidin-4-yl)oxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide

2-(4-fluorophenyl)-N-[4-[2-[2-methoxy-4-(1-methylpiperidin-4-yl)oxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide (PubChem CID 54770360) has the molecular formula C33H33FN6O3 and a molecular weight of 580.66 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[4-[2-[2-methoxy-4-(1-methylpiperidin-4-yl)oxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-N-[4-[2-[2-methoxy-4-(1-methylpiperidin-4-yl)oxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide
• PubChem CID: 54770360
• Molecular Formula: C33H33FN6O3
• Molecular Weight: 580.66 g/mol
• Exact Mass: 580.26
• IUPAC Name: 2-(4-fluorophenyl)-N-[4-[2-[2-methoxy-4-(1-methylpiperidin-4-yl)oxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide
• SMILES: COc1cc(OC2CCN(C)CC2)ccc1Nc1nc2ccc(-c3ccc(NC(=O)Cc4ccc(F)cc4)cc3)cn2n1
• InChI: InChI=1S/C33H33FN6O3/c1-39-17-15-27(16-18-39)43-28-12-13-29(30(20-28)42-2)36-33-37-31-14-7-24(21-40(31)38-33)23-5-10-26(11-6-23)35-32(41)19-22-3-8-25(34)9-4-22/h3-14,20-21,27H,15-19H2,1-2H3,(H,35,41)(H,36,38)
• InChIKey: GUZWBDRMVBEAGQ-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 93.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.66
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-[4-[2-[2-methoxy-4-(1-methylpiperidin-4-yl)oxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide?

The IUPAC name of 2-(4-fluorophenyl)-N-[4-[2-[2-methoxy-4-(1-methylpiperidin-4-yl)oxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide (CID 54770360) is 2-(4-fluorophenyl)-N-[4-[2-[2-methoxy-4-(1-methylpiperidin-4-yl)oxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide.

What is the SMILES notation for 2-(4-fluorophenyl)-N-[4-[2-[2-methoxy-4-(1-methylpiperidin-4-yl)oxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide?

The canonical SMILES for 2-(4-fluorophenyl)-N-[4-[2-[2-methoxy-4-(1-methylpiperidin-4-yl)oxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide is COc1cc(OC2CCN(C)CC2)ccc1Nc1nc2ccc(-c3ccc(NC(=O)Cc4ccc(F)cc4)cc3)cn2n1.

What is the InChIKey of 2-(4-fluorophenyl)-N-[4-[2-[2-methoxy-4-(1-methylpiperidin-4-yl)oxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide?

The InChIKey is GUZWBDRMVBEAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN6O3/c1-39-17-15-27(16-18-39)43-28-12-13-29(30(20-28)42-2)36-33-37-31-14-7-24(21-40(31)38-33)23-5-10-26(11-6-23)35-32(41)19-22-3-8-25(34)9-4-22/h3-14,20-21,27H,15-19H2,1-2H3,(H,35,41)(H,36,38).

What are the key properties of 2-(4-fluorophenyl)-N-[4-[2-[2-methoxy-4-(1-methylpiperidin-4-yl)oxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide?

2-(4-fluorophenyl)-N-[4-[2-[2-methoxy-4-(1-methylpiperidin-4-yl)oxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide has a molecular weight of 580.66 g/mol, XLogP of 5.94, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)-N-[4-[2-[2-methoxy-4-(1-methylpiperidin-4-yl)oxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide is sourced from PubChem (CID 54770360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).