2-[4-[(1S)-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]piperidin-1-yl]acetic acid

C27H30FN3O3 — CID 118897322

About 2-[4-[(1S)-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]piperidin-1-yl]acetic acid

2-[4-[(1S)-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]piperidin-1-yl]acetic acid (PubChem CID 118897322) has the molecular formula C27H30FN3O3 and a molecular weight of 463.55 g/mol. Its IUPAC name is 2-[4-[(1S)-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]piperidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(1S)-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]piperidin-1-yl]acetic acid
• PubChem CID: 118897322
• Molecular Formula: C27H30FN3O3
• Molecular Weight: 463.55 g/mol
• Exact Mass: 463.23
• IUPAC Name: 2-[4-[(1S)-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]piperidin-1-yl]acetic acid
• SMILES: COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CC[C@@H](C4CCN(CC(=O)O)CC4)CC3)cc12
• InChI: InChI=1S/C27H30FN3O3/c1-34-25-7-6-20(28)14-22(25)21-8-11-29-27-23(21)15-24(30-27)19-4-2-17(3-5-19)18-9-12-31(13-10-18)16-26(32)33/h4,6-8,11,14-15,17-18H,2-3,5,9-10,12-13,16H2,1H3,(H,29,30)(H,32,33)/t17-/m1/s1
• InChIKey: QMCUOTZYJAWGFD-QGZVFWFLSA-N
• XLogP: 5.36
• TPSA: 78.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.55
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1S)-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]piperidin-1-yl]acetic acid?

The IUPAC name of 2-[4-[(1S)-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]piperidin-1-yl]acetic acid (CID 118897322) is 2-[4-[(1S)-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]piperidin-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[(1S)-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]piperidin-1-yl]acetic acid?

The canonical SMILES for 2-[4-[(1S)-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]piperidin-1-yl]acetic acid is COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CC[C@@H](C4CCN(CC(=O)O)CC4)CC3)cc12.

What is the InChIKey of 2-[4-[(1S)-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]piperidin-1-yl]acetic acid?

The InChIKey is QMCUOTZYJAWGFD-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H30FN3O3/c1-34-25-7-6-20(28)14-22(25)21-8-11-29-27-23(21)15-24(30-27)19-4-2-17(3-5-19)18-9-12-31(13-10-18)16-26(32)33/h4,6-8,11,14-15,17-18H,2-3,5,9-10,12-13,16H2,1H3,(H,29,30)(H,32,33)/t17-/m1/s1.

What are the key properties of 2-[4-[(1S)-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]piperidin-1-yl]acetic acid?

2-[4-[(1S)-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]piperidin-1-yl]acetic acid has a molecular weight of 463.55 g/mol, XLogP of 5.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(1S)-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 118897322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).