(2S)-2-amino-3-[3-fluoro-4-[[3-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-1-one

C27H29FN6O3 — CID 135260950

About (2S)-2-amino-3-[3-fluoro-4-[[3-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-1-one

(2S)-2-amino-3-[3-fluoro-4-[[3-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-1-one (PubChem CID 135260950) has the molecular formula C27H29FN6O3 and a molecular weight of 504.57 g/mol. Its IUPAC name is (2S)-2-amino-3-[3-fluoro-4-[[3-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[3-fluoro-4-[[3-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-1-one
• PubChem CID: 135260950
• Molecular Formula: C27H29FN6O3
• Molecular Weight: 504.57 g/mol
• Exact Mass: 504.23
• IUPAC Name: (2S)-2-amino-3-[3-fluoro-4-[[3-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-1-one
• SMILES: N[C@@H](Cc1ccc(Oc2ccnc3[nH]cc(CO)c23)c(F)c1)C(=O)N1CCN(Cc2ccccn2)CC1
• InChI: InChI=1S/C27H29FN6O3/c28-21-13-18(4-5-23(21)37-24-6-8-31-26-25(24)19(17-35)15-32-26)14-22(29)27(36)34-11-9-33(10-12-34)16-20-3-1-2-7-30-20/h1-8,13,15,22,35H,9-12,14,16-17,29H2,(H,31,32)/t22-/m0/s1
• InChIKey: VEOUPWZPEDKGNQ-QFIPXVFZSA-N
• XLogP: 2.60
• TPSA: 120.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.57
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3-fluoro-4-[[3-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-1-one?

The IUPAC name of (2S)-2-amino-3-[3-fluoro-4-[[3-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-1-one (CID 135260950) is (2S)-2-amino-3-[3-fluoro-4-[[3-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-1-one.

What is the SMILES notation for (2S)-2-amino-3-[3-fluoro-4-[[3-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-1-one?

The canonical SMILES for (2S)-2-amino-3-[3-fluoro-4-[[3-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-1-one is N[C@@H](Cc1ccc(Oc2ccnc3[nH]cc(CO)c23)c(F)c1)C(=O)N1CCN(Cc2ccccn2)CC1.

What is the InChIKey of (2S)-2-amino-3-[3-fluoro-4-[[3-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-1-one?

The InChIKey is VEOUPWZPEDKGNQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H29FN6O3/c28-21-13-18(4-5-23(21)37-24-6-8-31-26-25(24)19(17-35)15-32-26)14-22(29)27(36)34-11-9-33(10-12-34)16-20-3-1-2-7-30-20/h1-8,13,15,22,35H,9-12,14,16-17,29H2,(H,31,32)/t22-/m0/s1.

What are the key properties of (2S)-2-amino-3-[3-fluoro-4-[[3-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-1-one?

(2S)-2-amino-3-[3-fluoro-4-[[3-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-1-one has a molecular weight of 504.57 g/mol, XLogP of 2.60, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[3-fluoro-4-[[3-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 135260950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).