3-methyl-2-[[5-[5-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)butanamide

C25H29F3N6O3 — CID 89495379

About 3-methyl-2-[[5-[5-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)butanamide

3-methyl-2-[[5-[5-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 89495379) has the molecular formula C25H29F3N6O3 and a molecular weight of 518.54 g/mol. Its IUPAC name is 3-methyl-2-[[5-[5-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

• Compound Name: 3-methyl-2-[[5-[5-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)butanamide
• PubChem CID: 89495379
• Molecular Formula: C25H29F3N6O3
• Molecular Weight: 518.54 g/mol
• Exact Mass: 518.23
• IUPAC Name: 3-methyl-2-[[5-[5-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)butanamide
• SMILES: CC(C)C(Nc1cncc(-c2c[nH]c3ncc(OCCN4CCCC4=O)cc23)c1)C(=O)NCC(F)(F)F
• InChI: InChI=1S/C25H29F3N6O3/c1-15(2)22(24(36)32-14-25(26,27)28)33-17-8-16(10-29-11-17)20-13-31-23-19(20)9-18(12-30-23)37-7-6-34-5-3-4-21(34)35/h8-13,15,22,33H,3-7,14H2,1-2H3,(H,30,31)(H,32,36)
• InChIKey: FCHYNNAWAWZJJL-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 112.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.54
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[5-[5-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)butanamide?

The IUPAC name of 3-methyl-2-[[5-[5-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)butanamide (CID 89495379) is 3-methyl-2-[[5-[5-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)butanamide.

What is the SMILES notation for 3-methyl-2-[[5-[5-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)butanamide?

The canonical SMILES for 3-methyl-2-[[5-[5-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)butanamide is CC(C)C(Nc1cncc(-c2c[nH]c3ncc(OCCN4CCCC4=O)cc23)c1)C(=O)NCC(F)(F)F.

What is the InChIKey of 3-methyl-2-[[5-[5-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)butanamide?

The InChIKey is FCHYNNAWAWZJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N6O3/c1-15(2)22(24(36)32-14-25(26,27)28)33-17-8-16(10-29-11-17)20-13-31-23-19(20)9-18(12-30-23)37-7-6-34-5-3-4-21(34)35/h8-13,15,22,33H,3-7,14H2,1-2H3,(H,30,31)(H,32,36).

What are the key properties of 3-methyl-2-[[5-[5-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)butanamide?

3-methyl-2-[[5-[5-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 518.54 g/mol, XLogP of 3.74, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-2-[[5-[5-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 89495379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).