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

C26H33F3N6O2 — CID 71549393

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

(2R)-3-methyl-2-[[5-[5-(2-pyrrolidin-1-ylethoxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 71549393) has the molecular formula C26H33F3N6O2 and a molecular weight of 518.58 g/mol. Its IUPAC name is (2R)-3-methyl-2-[[5-[5-(2-pyrrolidin-1-ylethoxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

• Compound Name: (2R)-3-methyl-2-[[5-[5-(2-pyrrolidin-1-ylethoxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)butanamide
• PubChem CID: 71549393
• Molecular Formula: C26H33F3N6O2
• Molecular Weight: 518.58 g/mol
• Exact Mass: 518.26
• IUPAC Name: (2R)-3-methyl-2-[[5-[5-(2-pyrrolidin-1-ylethoxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)butanamide
• SMILES: CC(C)[C@@H](Nc1cncc(-c2c[nH]c3ncc(COCCN4CCCC4)cc23)c1)C(=O)NCC(F)(F)F
• InChI: InChI=1S/C26H33F3N6O2/c1-17(2)23(25(36)33-16-26(27,28)29)34-20-10-19(12-30-13-20)22-14-32-24-21(22)9-18(11-31-24)15-37-8-7-35-5-3-4-6-35/h9-14,17,23,34H,3-8,15-16H2,1-2H3,(H,31,32)(H,33,36)/t23-/m1/s1
• InChIKey: HUHHOVFHRQUBNY-HSZRJFAPSA-N
• XLogP: 4.35
• TPSA: 95.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.58
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-pyrrolidin-1-ylethoxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)butanamide?

The IUPAC name of (2R)-3-methyl-2-[[5-[5-(2-pyrrolidin-1-ylethoxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)butanamide (CID 71549393) is (2R)-3-methyl-2-[[5-[5-(2-pyrrolidin-1-ylethoxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)butanamide.

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

The canonical SMILES for (2R)-3-methyl-2-[[5-[5-(2-pyrrolidin-1-ylethoxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)butanamide is CC(C)[C@@H](Nc1cncc(-c2c[nH]c3ncc(COCCN4CCCC4)cc23)c1)C(=O)NCC(F)(F)F.

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

The InChIKey is HUHHOVFHRQUBNY-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H33F3N6O2/c1-17(2)23(25(36)33-16-26(27,28)29)34-20-10-19(12-30-13-20)22-14-32-24-21(22)9-18(11-31-24)15-37-8-7-35-5-3-4-6-35/h9-14,17,23,34H,3-8,15-16H2,1-2H3,(H,31,32)(H,33,36)/t23-/m1/s1.

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

(2R)-3-methyl-2-[[5-[5-(2-pyrrolidin-1-ylethoxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 518.58 g/mol, XLogP of 4.35, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-methyl-2-[[5-[5-(2-pyrrolidin-1-ylethoxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 71549393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).