2-[5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone

C28H31FN4O3 — CID 90412597

About 2-[5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone

2-[5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone (PubChem CID 90412597) has the molecular formula C28H31FN4O3 and a molecular weight of 490.58 g/mol. Its IUPAC name is 2-[5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
• PubChem CID: 90412597
• Molecular Formula: C28H31FN4O3
• Molecular Weight: 490.58 g/mol
• Exact Mass: 490.24
• IUPAC Name: 2-[5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
• SMILES: COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CC4CN(CC(=O)N5CCC[C@H]5CO)CC4C3)cc12
• InChI: InChI=1S/C28H31FN4O3/c1-36-26-5-4-20(29)11-23(26)22-6-7-30-28-24(22)12-25(31-28)17-9-18-13-32(14-19(18)10-17)15-27(35)33-8-2-3-21(33)16-34/h4-7,9,11-12,18-19,21,34H,2-3,8,10,13-16H2,1H3,(H,30,31)/t18?,19?,21-/m0/s1
• InChIKey: WIEDXTFTBPGHBX-GRERDSQWSA-N
• XLogP: 3.70
• TPSA: 81.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.58
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?

The IUPAC name of 2-[5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone (CID 90412597) is 2-[5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone.

What is the SMILES notation for 2-[5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?

The canonical SMILES for 2-[5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone is COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CC4CN(CC(=O)N5CCC[C@H]5CO)CC4C3)cc12.

What is the InChIKey of 2-[5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?

The InChIKey is WIEDXTFTBPGHBX-GRERDSQWSA-N. The full InChI is InChI=1S/C28H31FN4O3/c1-36-26-5-4-20(29)11-23(26)22-6-7-30-28-24(22)12-25(31-28)17-9-18-13-32(14-19(18)10-17)15-27(35)33-8-2-3-21(33)16-34/h4-7,9,11-12,18-19,21,34H,2-3,8,10,13-16H2,1H3,(H,30,31)/t18?,19?,21-/m0/s1.

What are the key properties of 2-[5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?

2-[5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 490.58 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 90412597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).