(2R)-3-methyl-2-[[5-[5-(2-morpholin-4-ylethoxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]-(2,2,2-trifluoroethyl)amino]butanamide

C26H33F3N6O3 — CID 71548987

About (2R)-3-methyl-2-[[5-[5-(2-morpholin-4-ylethoxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]-(2,2,2-trifluoroethyl)amino]butanamide

(2R)-3-methyl-2-[[5-[5-(2-morpholin-4-ylethoxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]-(2,2,2-trifluoroethyl)amino]butanamide (PubChem CID 71548987) has the molecular formula C26H33F3N6O3 and a molecular weight of 534.58 g/mol. Its IUPAC name is (2R)-3-methyl-2-[[5-[5-(2-morpholin-4-ylethoxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]-(2,2,2-trifluoroethyl)amino]butanamide.

Molecular Properties

• Compound Name: (2R)-3-methyl-2-[[5-[5-(2-morpholin-4-ylethoxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]-(2,2,2-trifluoroethyl)amino]butanamide
• PubChem CID: 71548987
• Molecular Formula: C26H33F3N6O3
• Molecular Weight: 534.58 g/mol
• Exact Mass: 534.26
• IUPAC Name: (2R)-3-methyl-2-[[5-[5-(2-morpholin-4-ylethoxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]-(2,2,2-trifluoroethyl)amino]butanamide
• SMILES: CC(C)[C@H](C(N)=O)N(CC(F)(F)F)c1cncc(-c2c[nH]c3ncc(COCCN4CCOCC4)cc23)c1
• InChI: InChI=1S/C26H33F3N6O3/c1-17(2)23(24(30)36)35(16-26(27,28)29)20-10-19(12-31-13-20)22-14-33-25-21(22)9-18(11-32-25)15-38-8-5-34-3-6-37-7-4-34/h9-14,17,23H,3-8,15-16H2,1-2H3,(H2,30,36)(H,32,33)/t23-/m1/s1
• InChIKey: WEONDRSIZYIFBZ-HSZRJFAPSA-N
• XLogP: 3.35
• TPSA: 109.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.58
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[[5-[5-(2-morpholin-4-ylethoxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]-(2,2,2-trifluoroethyl)amino]butanamide?

The IUPAC name of (2R)-3-methyl-2-[[5-[5-(2-morpholin-4-ylethoxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]-(2,2,2-trifluoroethyl)amino]butanamide (CID 71548987) is (2R)-3-methyl-2-[[5-[5-(2-morpholin-4-ylethoxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]-(2,2,2-trifluoroethyl)amino]butanamide.

What is the SMILES notation for (2R)-3-methyl-2-[[5-[5-(2-morpholin-4-ylethoxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]-(2,2,2-trifluoroethyl)amino]butanamide?

The canonical SMILES for (2R)-3-methyl-2-[[5-[5-(2-morpholin-4-ylethoxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]-(2,2,2-trifluoroethyl)amino]butanamide is CC(C)[C@H](C(N)=O)N(CC(F)(F)F)c1cncc(-c2c[nH]c3ncc(COCCN4CCOCC4)cc23)c1.

What is the InChIKey of (2R)-3-methyl-2-[[5-[5-(2-morpholin-4-ylethoxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]-(2,2,2-trifluoroethyl)amino]butanamide?

The InChIKey is WEONDRSIZYIFBZ-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H33F3N6O3/c1-17(2)23(24(30)36)35(16-26(27,28)29)20-10-19(12-31-13-20)22-14-33-25-21(22)9-18(11-32-25)15-38-8-5-34-3-6-37-7-4-34/h9-14,17,23H,3-8,15-16H2,1-2H3,(H2,30,36)(H,32,33)/t23-/m1/s1.

What are the key properties of (2R)-3-methyl-2-[[5-[5-(2-morpholin-4-ylethoxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]-(2,2,2-trifluoroethyl)amino]butanamide?

(2R)-3-methyl-2-[[5-[5-(2-morpholin-4-ylethoxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]-(2,2,2-trifluoroethyl)amino]butanamide has a molecular weight of 534.58 g/mol, XLogP of 3.35, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-methyl-2-[[5-[5-(2-morpholin-4-ylethoxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]-(2,2,2-trifluoroethyl)amino]butanamide is sourced from PubChem (CID 71548987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).