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

C25H30FN5O3 — CID 146301870

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

(2S)-2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-N-[1-(oxetan-3-yl)piperidin-4-yl]propanamide (PubChem CID 146301870) has the molecular formula C25H30FN5O3 and a molecular weight of 467.55 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-(oxetan-3-yl)piperidin-4-yl]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-(oxetan-3-yl)piperidin-4-yl]propanamide
• PubChem CID: 146301870
• Molecular Formula: C25H30FN5O3
• Molecular Weight: 467.55 g/mol
• Exact Mass: 467.23
• IUPAC Name: (2S)-2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-N-[1-(oxetan-3-yl)piperidin-4-yl]propanamide
• SMILES: Cc1c[nH]c2nccc(Oc3ccc(C[C@H](N)C(=O)NC4CCN(C5COC5)CC4)cc3F)c12
• InChI: InChI=1S/C25H30FN5O3/c1-15-12-29-24-23(15)22(4-7-28-24)34-21-3-2-16(10-19(21)26)11-20(27)25(32)30-17-5-8-31(9-6-17)18-13-33-14-18/h2-4,7,10,12,17-18,20H,5-6,8-9,11,13-14,27H2,1H3,(H,28,29)(H,30,32)/t20-/m0/s1
• InChIKey: XSRVTUMOEJESAJ-FQEVSTJZSA-N
• XLogP: 2.65
• TPSA: 105.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.55
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-(oxetan-3-yl)piperidin-4-yl]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-(oxetan-3-yl)piperidin-4-yl]propanamide (CID 146301870) is (2S)-2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-N-[1-(oxetan-3-yl)piperidin-4-yl]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-(oxetan-3-yl)piperidin-4-yl]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-(oxetan-3-yl)piperidin-4-yl]propanamide is Cc1c[nH]c2nccc(Oc3ccc(C[C@H](N)C(=O)NC4CCN(C5COC5)CC4)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-(oxetan-3-yl)piperidin-4-yl]propanamide?

The InChIKey is XSRVTUMOEJESAJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H30FN5O3/c1-15-12-29-24-23(15)22(4-7-28-24)34-21-3-2-16(10-19(21)26)11-20(27)25(32)30-17-5-8-31(9-6-17)18-13-33-14-18/h2-4,7,10,12,17-18,20H,5-6,8-9,11,13-14,27H2,1H3,(H,28,29)(H,30,32)/t20-/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-(oxetan-3-yl)piperidin-4-yl]propanamide?

(2S)-2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-N-[1-(oxetan-3-yl)piperidin-4-yl]propanamide has a molecular weight of 467.55 g/mol, XLogP of 2.65, 7 rotatable bonds, 3 hydrogen bond donors, and 6 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-(oxetan-3-yl)piperidin-4-yl]propanamide is sourced from PubChem (CID 146301870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).