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

C33H37FN4O3 — CID 59700276

IUPAC[3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]piperidin-1-yl]methanone
SMILESCOc1ccccc1-c1c[nH]c2ncc(-c3cc(F)cc(C(=O)N4CCC(CCN5CCC[C@H]5CO)CC4)c3)cc12
InChIInChI=1S/C33H37FN4O3/c1-41-31-7-3-2-6-28(31)30-20-36-32-29(30)18-25(19-35-32)23-15-24(17-26(34)16-23)33(40)38-13-9-22(10-14-38)8-12-37-11-4-5-27(37)21-39/h2-3,6-7,15-20,22,27,39H,4-5,8-14,21H2,1H3,(H,35,36)/t27-/m0/s1
InChIKeyXSWORSJZZPTDPA-MHZLTWQESA-N
MW556.68 g/mol
LogP5.74
Rot. Bonds8

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

[3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]piperidin-1-yl]methanone (PubChem CID 59700276) has the molecular formula C33H37FN4O3 and a molecular weight of 556.68 g/mol. Its IUPAC name is [3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]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-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]piperidin-1-yl]methanone
PubChem CID59700276
Molecular FormulaC33H37FN4O3
Molecular Weight556.68 g/mol
Exact Mass556.28
IUPAC Name[3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]piperidin-1-yl]methanone
SMILESCOc1ccccc1-c1c[nH]c2ncc(-c3cc(F)cc(C(=O)N4CCC(CCN5CCC[C@H]5CO)CC4)c3)cc12
InChIInChI=1S/C33H37FN4O3/c1-41-31-7-3-2-6-28(31)30-20-36-32-29(30)18-25(19-35-32)23-15-24(17-26(34)16-23)33(40)38-13-9-22(10-14-38)8-12-37-11-4-5-27(37)21-39/h2-3,6-7,15-20,22,27,39H,4-5,8-14,21H2,1H3,(H,35,36)/t27-/m0/s1
InChIKeyXSWORSJZZPTDPA-MHZLTWQESA-N
XLogP5.74
TPSA81.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.68
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]piperidin-1-yl]methanone with MolForge

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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-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]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-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]piperidin-1-yl]methanone (CID 59700276) is [3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]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-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]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-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]piperidin-1-yl]methanone is COc1ccccc1-c1c[nH]c2ncc(-c3cc(F)cc(C(=O)N4CCC(CCN5CCC[C@H]5CO)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-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]piperidin-1-yl]methanone?
The InChIKey is XSWORSJZZPTDPA-MHZLTWQESA-N. The full InChI is InChI=1S/C33H37FN4O3/c1-41-31-7-3-2-6-28(31)30-20-36-32-29(30)18-25(19-35-32)23-15-24(17-26(34)16-23)33(40)38-13-9-22(10-14-38)8-12-37-11-4-5-27(37)21-39/h2-3,6-7,15-20,22,27,39H,4-5,8-14,21H2,1H3,(H,35,36)/t27-/m0/s1.
What are the key properties of [3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]piperidin-1-yl]methanone?
[3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]piperidin-1-yl]methanone has a molecular weight of 556.68 g/mol, XLogP of 5.74, 8 rotatable bonds, 2 hydrogen bond donors, and 5 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-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]piperidin-1-yl]methanone is sourced from PubChem (CID 59700276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).