[3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone

C32H35FN4O2 — CID 59700229

About [3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone

[3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone (PubChem CID 59700229) has the molecular formula C32H35FN4O2 and a molecular weight of 526.66 g/mol. Its IUPAC name is [3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone
• PubChem CID: 59700229
• Molecular Formula: C32H35FN4O2
• Molecular Weight: 526.66 g/mol
• Exact Mass: 526.27
• IUPAC Name: [3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone
• SMILES: COc1ccccc1-c1c[nH]c2ncc(-c3cc(F)cc(C(=O)N4CCC(CCN5CCCC5)CC4)c3)cc12
• InChI: InChI=1S/C32H35FN4O2/c1-39-30-7-3-2-6-27(30)29-21-35-31-28(29)19-25(20-34-31)23-16-24(18-26(33)17-23)32(38)37-14-9-22(10-15-37)8-13-36-11-4-5-12-36/h2-3,6-7,16-22H,4-5,8-15H2,1H3,(H,34,35)
• InChIKey: WGQYTAWTJVRQBS-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 61.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.66
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone?

The IUPAC name of [3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone (CID 59700229) is [3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone.

What is the SMILES notation for [3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone?

The canonical SMILES for [3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone is COc1ccccc1-c1c[nH]c2ncc(-c3cc(F)cc(C(=O)N4CCC(CCN5CCCC5)CC4)c3)cc12.

What is the InChIKey of [3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone?

The InChIKey is WGQYTAWTJVRQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35FN4O2/c1-39-30-7-3-2-6-27(30)29-21-35-31-28(29)19-25(20-34-31)23-16-24(18-26(33)17-23)32(38)37-14-9-22(10-15-37)8-13-36-11-4-5-12-36/h2-3,6-7,16-22H,4-5,8-15H2,1H3,(H,34,35).

What are the key properties of [3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone?

[3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone has a molecular weight of 526.66 g/mol, XLogP of 6.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 59700229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).