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

C33H37FN4O2 — CID 145492008

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

[2-fluoro-5-[3-[2-(methoxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone (PubChem CID 145492008) has the molecular formula C33H37FN4O2 and a molecular weight of 540.68 g/mol. Its IUPAC name is [2-fluoro-5-[3-[2-(methoxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [2-fluoro-5-[3-[2-(methoxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone
• PubChem CID: 145492008
• Molecular Formula: C33H37FN4O2
• Molecular Weight: 540.68 g/mol
• Exact Mass: 540.29
• IUPAC Name: [2-fluoro-5-[3-[2-(methoxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone
• SMILES: COCc1ccccc1-c1c[nH]c2ncc(-c3ccc(F)c(C(=O)N4CCC(CCN5CCCC5)CC4)c3)cc12
• InChI: InChI=1S/C33H37FN4O2/c1-40-22-25-6-2-3-7-27(25)30-21-36-32-28(30)19-26(20-35-32)24-8-9-31(34)29(18-24)33(39)38-16-11-23(12-17-38)10-15-37-13-4-5-14-37/h2-3,6-9,18-21,23H,4-5,10-17,22H2,1H3,(H,35,36)
• InChIKey: IMTCWYZHJMKBJQ-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 61.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.68
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of [2-fluoro-5-[3-[2-(methoxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone (CID 145492008) is [2-fluoro-5-[3-[2-(methoxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone.

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

The canonical SMILES for [2-fluoro-5-[3-[2-(methoxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone is COCc1ccccc1-c1c[nH]c2ncc(-c3ccc(F)c(C(=O)N4CCC(CCN5CCCC5)CC4)c3)cc12.

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

The InChIKey is IMTCWYZHJMKBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37FN4O2/c1-40-22-25-6-2-3-7-27(25)30-21-36-32-28(30)19-26(20-35-32)24-8-9-31(34)29(18-24)33(39)38-16-11-23(12-17-38)10-15-37-13-4-5-14-37/h2-3,6-9,18-21,23H,4-5,10-17,22H2,1H3,(H,35,36).

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

[2-fluoro-5-[3-[2-(methoxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone has a molecular weight of 540.68 g/mol, XLogP of 6.52, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-fluoro-5-[3-[2-(methoxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 145492008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).