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

C30H33FN6O3 — CID 135260768

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

3-[[4-[(2S)-2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propanoyl]piperazin-1-yl]methyl]-N-methylbenzamide (PubChem CID 135260768) has the molecular formula C30H33FN6O3 and a molecular weight of 544.63 g/mol. Its IUPAC name is 3-[[4-[(2S)-2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propanoyl]piperazin-1-yl]methyl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 3-[[4-[(2S)-2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propanoyl]piperazin-1-yl]methyl]-N-methylbenzamide
• PubChem CID: 135260768
• Molecular Formula: C30H33FN6O3
• Molecular Weight: 544.63 g/mol
• Exact Mass: 544.26
• IUPAC Name: 3-[[4-[(2S)-2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propanoyl]piperazin-1-yl]methyl]-N-methylbenzamide
• SMILES: CNC(=O)c1cccc(CN2CCN(C(=O)[C@@H](N)Cc3ccc(Oc4ccnc5[nH]cc(C)c45)c(F)c3)CC2)c1
• InChI: InChI=1S/C30H33FN6O3/c1-19-17-35-28-27(19)26(8-9-34-28)40-25-7-6-20(15-23(25)31)16-24(32)30(39)37-12-10-36(11-13-37)18-21-4-3-5-22(14-21)29(38)33-2/h3-9,14-15,17,24H,10-13,16,18,32H2,1-2H3,(H,33,38)(H,34,35)/t24-/m0/s1
• InChIKey: GJFNVNPAMNVNDN-DEOSSOPVSA-N
• XLogP: 3.38
• TPSA: 116.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.63
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[[4-[(2S)-2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propanoyl]piperazin-1-yl]methyl]-N-methylbenzamide (CID 135260768) is 3-[[4-[(2S)-2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propanoyl]piperazin-1-yl]methyl]-N-methylbenzamide.

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

The canonical SMILES for 3-[[4-[(2S)-2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propanoyl]piperazin-1-yl]methyl]-N-methylbenzamide is CNC(=O)c1cccc(CN2CCN(C(=O)[C@@H](N)Cc3ccc(Oc4ccnc5[nH]cc(C)c45)c(F)c3)CC2)c1.

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

The InChIKey is GJFNVNPAMNVNDN-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H33FN6O3/c1-19-17-35-28-27(19)26(8-9-34-28)40-25-7-6-20(15-23(25)31)16-24(32)30(39)37-12-10-36(11-13-37)18-21-4-3-5-22(14-21)29(38)33-2/h3-9,14-15,17,24H,10-13,16,18,32H2,1-2H3,(H,33,38)(H,34,35)/t24-/m0/s1.

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

3-[[4-[(2S)-2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propanoyl]piperazin-1-yl]methyl]-N-methylbenzamide has a molecular weight of 544.63 g/mol, XLogP of 3.38, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(2S)-2-amino-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propanoyl]piperazin-1-yl]methyl]-N-methylbenzamide is sourced from PubChem (CID 135260768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).