2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2,3,6,7-tetrahydroazepin-1-yl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone

C27H31FN4O3 — CID 90419978

About 2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2,3,6,7-tetrahydroazepin-1-yl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone

2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2,3,6,7-tetrahydroazepin-1-yl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone (PubChem CID 90419978) has the molecular formula C27H31FN4O3 and a molecular weight of 478.57 g/mol. Its IUPAC name is 2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2,3,6,7-tetrahydroazepin-1-yl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2,3,6,7-tetrahydroazepin-1-yl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
• PubChem CID: 90419978
• Molecular Formula: C27H31FN4O3
• Molecular Weight: 478.57 g/mol
• Exact Mass: 478.24
• IUPAC Name: 2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2,3,6,7-tetrahydroazepin-1-yl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
• SMILES: COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCCN(CC(=O)N4CCC[C@H]4CO)CC3)cc12
• InChI: InChI=1S/C27H31FN4O3/c1-35-25-7-6-19(28)14-22(25)21-8-10-29-27-23(21)15-24(30-27)18-4-2-11-31(13-9-18)16-26(34)32-12-3-5-20(32)17-33/h4,6-8,10,14-15,20,33H,2-3,5,9,11-13,16-17H2,1H3,(H,29,30)/t20-/m0/s1
• InChIKey: IIONNASMPNLLDL-FQEVSTJZSA-N
• XLogP: 3.84
• TPSA: 81.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.57
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2,3,6,7-tetrahydroazepin-1-yl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?

The IUPAC name of 2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2,3,6,7-tetrahydroazepin-1-yl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone (CID 90419978) is 2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2,3,6,7-tetrahydroazepin-1-yl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone.

What is the SMILES notation for 2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2,3,6,7-tetrahydroazepin-1-yl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?

The canonical SMILES for 2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2,3,6,7-tetrahydroazepin-1-yl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone is COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCCN(CC(=O)N4CCC[C@H]4CO)CC3)cc12.

What is the InChIKey of 2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2,3,6,7-tetrahydroazepin-1-yl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?

The InChIKey is IIONNASMPNLLDL-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H31FN4O3/c1-35-25-7-6-19(28)14-22(25)21-8-10-29-27-23(21)15-24(30-27)18-4-2-11-31(13-9-18)16-26(34)32-12-3-5-20(32)17-33/h4,6-8,10,14-15,20,33H,2-3,5,9,11-13,16-17H2,1H3,(H,29,30)/t20-/m0/s1.

What are the key properties of 2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2,3,6,7-tetrahydroazepin-1-yl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?

2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2,3,6,7-tetrahydroazepin-1-yl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 478.57 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2,3,6,7-tetrahydroazepin-1-yl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 90419978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).