(2S)-2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-N-[(1-methylazetidin-3-yl)methyl]propanamide

C22H26FN5O2 — CID 135260805

About (2S)-2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-N-[(1-methylazetidin-3-yl)methyl]propanamide

(2S)-2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-N-[(1-methylazetidin-3-yl)methyl]propanamide (PubChem CID 135260805) has the molecular formula C22H26FN5O2 and a molecular weight of 411.48 g/mol. Its IUPAC name is (2S)-2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-N-[(1-methylazetidin-3-yl)methyl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-N-[(1-methylazetidin-3-yl)methyl]propanamide
• PubChem CID: 135260805
• Molecular Formula: C22H26FN5O2
• Molecular Weight: 411.48 g/mol
• Exact Mass: 411.21
• IUPAC Name: (2S)-2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-N-[(1-methylazetidin-3-yl)methyl]propanamide
• SMILES: Cc1c[nH]c2nccc(Oc3ccc(C[C@H](N)C(=O)NCC4CN(C)C4)cc3F)c12
• InChI: InChI=1S/C22H26FN5O2/c1-13-9-26-21-20(13)19(5-6-25-21)30-18-4-3-14(7-16(18)23)8-17(24)22(29)27-10-15-11-28(2)12-15/h3-7,9,15,17H,8,10-12,24H2,1-2H3,(H,25,26)(H,27,29)/t17-/m0/s1
• InChIKey: RPIPJXUYBZFBRA-KRWDZBQOSA-N
• XLogP: 2.35
• TPSA: 96.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.48
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-N-[(1-methylazetidin-3-yl)methyl]propanamide?

The IUPAC name of (2S)-2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-N-[(1-methylazetidin-3-yl)methyl]propanamide (CID 135260805) is (2S)-2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-N-[(1-methylazetidin-3-yl)methyl]propanamide.

What is the SMILES notation for (2S)-2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-N-[(1-methylazetidin-3-yl)methyl]propanamide?

The canonical SMILES for (2S)-2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-N-[(1-methylazetidin-3-yl)methyl]propanamide is Cc1c[nH]c2nccc(Oc3ccc(C[C@H](N)C(=O)NCC4CN(C)C4)cc3F)c12.

What is the InChIKey of (2S)-2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-N-[(1-methylazetidin-3-yl)methyl]propanamide?

The InChIKey is RPIPJXUYBZFBRA-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H26FN5O2/c1-13-9-26-21-20(13)19(5-6-25-21)30-18-4-3-14(7-16(18)23)8-17(24)22(29)27-10-15-11-28(2)12-15/h3-7,9,15,17H,8,10-12,24H2,1-2H3,(H,25,26)(H,27,29)/t17-/m0/s1.

What are the key properties of (2S)-2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-N-[(1-methylazetidin-3-yl)methyl]propanamide?

(2S)-2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-N-[(1-methylazetidin-3-yl)methyl]propanamide has a molecular weight of 411.48 g/mol, XLogP of 2.35, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-N-[(1-methylazetidin-3-yl)methyl]propanamide is sourced from PubChem (CID 135260805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).