3-ethoxy-4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide

C33H33FN6O4 — CID 66574744

About 3-ethoxy-4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide

3-ethoxy-4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide (PubChem CID 66574744) has the molecular formula C33H33FN6O4 and a molecular weight of 596.66 g/mol. Its IUPAC name is 3-ethoxy-4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide.

Molecular Properties

• Compound Name: 3-ethoxy-4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide
• PubChem CID: 66574744
• Molecular Formula: C33H33FN6O4
• Molecular Weight: 596.66 g/mol
• Exact Mass: 596.25
• IUPAC Name: 3-ethoxy-4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide
• SMILES: CCOc1cc(C(=O)NC(C)(C)CO)ccc1Nc1nc2ccc(-c3ccc(NC(=O)Cc4ccc(F)cc4)cc3)cn2n1
• InChI: InChI=1S/C33H33FN6O4/c1-4-44-28-18-23(31(43)38-33(2,3)20-41)9-15-27(28)36-32-37-29-16-10-24(19-40(29)39-32)22-7-13-26(14-8-22)35-30(42)17-21-5-11-25(34)12-6-21/h5-16,18-19,41H,4,17,20H2,1-3H3,(H,35,42)(H,36,39)(H,38,43)
• InChIKey: JMKKVQPGCAXZMB-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 129.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.66
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide?

The IUPAC name of 3-ethoxy-4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide (CID 66574744) is 3-ethoxy-4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide.

What is the SMILES notation for 3-ethoxy-4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide?

The canonical SMILES for 3-ethoxy-4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide is CCOc1cc(C(=O)NC(C)(C)CO)ccc1Nc1nc2ccc(-c3ccc(NC(=O)Cc4ccc(F)cc4)cc3)cn2n1.

What is the InChIKey of 3-ethoxy-4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide?

The InChIKey is JMKKVQPGCAXZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN6O4/c1-4-44-28-18-23(31(43)38-33(2,3)20-41)9-15-27(28)36-32-37-29-16-10-24(19-40(29)39-32)22-7-13-26(14-8-22)35-30(42)17-21-5-11-25(34)12-6-21/h5-16,18-19,41H,4,17,20H2,1-3H3,(H,35,42)(H,36,39)(H,38,43).

What are the key properties of 3-ethoxy-4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide?

3-ethoxy-4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide has a molecular weight of 596.66 g/mol, XLogP of 5.36, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethoxy-4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide is sourced from PubChem (CID 66574744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).