3-methyl-2-[[5-[5-[(1-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]methyl]-N-(2,2,2-trifluoroethyl)butanamide

C27H34F3N5O2 — CID 149430647

About 3-methyl-2-[[5-[5-[(1-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]methyl]-N-(2,2,2-trifluoroethyl)butanamide

3-methyl-2-[[5-[5-[(1-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]methyl]-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 149430647) has the molecular formula C27H34F3N5O2 and a molecular weight of 517.60 g/mol. Its IUPAC name is 3-methyl-2-[[5-[5-[(1-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]methyl]-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

• Compound Name: 3-methyl-2-[[5-[5-[(1-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]methyl]-N-(2,2,2-trifluoroethyl)butanamide
• PubChem CID: 149430647
• Molecular Formula: C27H34F3N5O2
• Molecular Weight: 517.60 g/mol
• Exact Mass: 517.27
• IUPAC Name: 3-methyl-2-[[5-[5-[(1-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]methyl]-N-(2,2,2-trifluoroethyl)butanamide
• SMILES: CC(C)C(Cc1cncc(-c2c[nH]c3ncc(OCC4CCN(C)CC4)cc23)c1)C(=O)NCC(F)(F)F
• InChI: InChI=1S/C27H34F3N5O2/c1-17(2)22(26(36)34-16-27(28,29)30)9-19-8-20(12-31-11-19)24-14-33-25-23(24)10-21(13-32-25)37-15-18-4-6-35(3)7-5-18/h8,10-14,17-18,22H,4-7,9,15-16H2,1-3H3,(H,32,33)(H,34,36)
• InChIKey: YUZHORBYUJZRSU-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 83.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.60
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[5-[5-[(1-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]methyl]-N-(2,2,2-trifluoroethyl)butanamide?

The IUPAC name of 3-methyl-2-[[5-[5-[(1-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]methyl]-N-(2,2,2-trifluoroethyl)butanamide (CID 149430647) is 3-methyl-2-[[5-[5-[(1-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]methyl]-N-(2,2,2-trifluoroethyl)butanamide.

What is the SMILES notation for 3-methyl-2-[[5-[5-[(1-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]methyl]-N-(2,2,2-trifluoroethyl)butanamide?

The canonical SMILES for 3-methyl-2-[[5-[5-[(1-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]methyl]-N-(2,2,2-trifluoroethyl)butanamide is CC(C)C(Cc1cncc(-c2c[nH]c3ncc(OCC4CCN(C)CC4)cc23)c1)C(=O)NCC(F)(F)F.

What is the InChIKey of 3-methyl-2-[[5-[5-[(1-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]methyl]-N-(2,2,2-trifluoroethyl)butanamide?

The InChIKey is YUZHORBYUJZRSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3N5O2/c1-17(2)22(26(36)34-16-27(28,29)30)9-19-8-20(12-31-11-19)24-14-33-25-23(24)10-21(13-32-25)37-15-18-4-6-35(3)7-5-18/h8,10-14,17-18,22H,4-7,9,15-16H2,1-3H3,(H,32,33)(H,34,36).

What are the key properties of 3-methyl-2-[[5-[5-[(1-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]methyl]-N-(2,2,2-trifluoroethyl)butanamide?

3-methyl-2-[[5-[5-[(1-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]methyl]-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 517.60 g/mol, XLogP of 4.84, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-2-[[5-[5-[(1-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]methyl]-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 149430647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).