2,2,2-trifluoro-N-[3-[4-[2-[[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]amino]-2-oxoethyl]phenyl]-7H-pyrrolo[3,4-b]pyridin-5-yl]acetamide

C24H17F6N5O3 — CID 160603332

About 2,2,2-trifluoro-N-[3-[4-[2-[[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]amino]-2-oxoethyl]phenyl]-7H-pyrrolo[3,4-b]pyridin-5-yl]acetamide

2,2,2-trifluoro-N-[3-[4-[2-[[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]amino]-2-oxoethyl]phenyl]-7H-pyrrolo[3,4-b]pyridin-5-yl]acetamide (PubChem CID 160603332) has the molecular formula C24H17F6N5O3 and a molecular weight of 537.42 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[3-[4-[2-[[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]amino]-2-oxoethyl]phenyl]-7H-pyrrolo[3,4-b]pyridin-5-yl]acetamide.

Molecular Properties

• Compound Name: 2,2,2-trifluoro-N-[3-[4-[2-[[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]amino]-2-oxoethyl]phenyl]-7H-pyrrolo[3,4-b]pyridin-5-yl]acetamide
• PubChem CID: 160603332
• Molecular Formula: C24H17F6N5O3
• Molecular Weight: 537.42 g/mol
• Exact Mass: 537.12
• IUPAC Name: 2,2,2-trifluoro-N-[3-[4-[2-[[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]amino]-2-oxoethyl]phenyl]-7H-pyrrolo[3,4-b]pyridin-5-yl]acetamide
• SMILES: COc1ncc(NC(=O)Cc2ccc(-c3cnc4c(c3)C(NC(=O)C(F)(F)F)=NC4)cc2)cc1C(F)(F)F
• InChI: InChI=1S/C24H17F6N5O3/c1-38-21-17(23(25,26)27)8-15(10-33-21)34-19(36)6-12-2-4-13(5-3-12)14-7-16-18(31-9-14)11-32-20(16)35-22(37)24(28,29)30/h2-5,7-10H,6,11H2,1H3,(H,34,36)(H,32,35,37)
• InChIKey: REOFRLMVYSPGJX-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 105.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.42
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[3-[4-[2-[[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]amino]-2-oxoethyl]phenyl]-7H-pyrrolo[3,4-b]pyridin-5-yl]acetamide?

The IUPAC name of 2,2,2-trifluoro-N-[3-[4-[2-[[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]amino]-2-oxoethyl]phenyl]-7H-pyrrolo[3,4-b]pyridin-5-yl]acetamide (CID 160603332) is 2,2,2-trifluoro-N-[3-[4-[2-[[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]amino]-2-oxoethyl]phenyl]-7H-pyrrolo[3,4-b]pyridin-5-yl]acetamide.

What is the SMILES notation for 2,2,2-trifluoro-N-[3-[4-[2-[[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]amino]-2-oxoethyl]phenyl]-7H-pyrrolo[3,4-b]pyridin-5-yl]acetamide?

The canonical SMILES for 2,2,2-trifluoro-N-[3-[4-[2-[[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]amino]-2-oxoethyl]phenyl]-7H-pyrrolo[3,4-b]pyridin-5-yl]acetamide is COc1ncc(NC(=O)Cc2ccc(-c3cnc4c(c3)C(NC(=O)C(F)(F)F)=NC4)cc2)cc1C(F)(F)F.

What is the InChIKey of 2,2,2-trifluoro-N-[3-[4-[2-[[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]amino]-2-oxoethyl]phenyl]-7H-pyrrolo[3,4-b]pyridin-5-yl]acetamide?

The InChIKey is REOFRLMVYSPGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F6N5O3/c1-38-21-17(23(25,26)27)8-15(10-33-21)34-19(36)6-12-2-4-13(5-3-12)14-7-16-18(31-9-14)11-32-20(16)35-22(37)24(28,29)30/h2-5,7-10H,6,11H2,1H3,(H,34,36)(H,32,35,37).

What are the key properties of 2,2,2-trifluoro-N-[3-[4-[2-[[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]amino]-2-oxoethyl]phenyl]-7H-pyrrolo[3,4-b]pyridin-5-yl]acetamide?

2,2,2-trifluoro-N-[3-[4-[2-[[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]amino]-2-oxoethyl]phenyl]-7H-pyrrolo[3,4-b]pyridin-5-yl]acetamide has a molecular weight of 537.42 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoro-N-[3-[4-[2-[[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]amino]-2-oxoethyl]phenyl]-7H-pyrrolo[3,4-b]pyridin-5-yl]acetamide is sourced from PubChem (CID 160603332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).