3-fluoro-2-(4-hydroxypiperidin-1-yl)-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide

C28H29FN4O3 — CID 25061316

IUPAC3-fluoro-2-(4-hydroxypiperidin-1-yl)-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
SMILESCOc1ccccc1-c1c[nH]c2ncc(-c3cc(F)c(N4CCC(O)CC4)c(C(=O)N(C)C)c3)cc12
InChIInChI=1S/C28H29FN4O3/c1-32(2)28(35)22-12-17(14-24(29)26(22)33-10-8-19(34)9-11-33)18-13-21-23(16-31-27(21)30-15-18)20-6-4-5-7-25(20)36-3/h4-7,12-16,19,34H,8-11H2,1-3H3,(H,30,31)
InChIKeyGMMAZHOFXBNLPY-UHFFFAOYSA-N
MW488.56 g/mol
LogP4.71
Rot. Bonds5

About 3-fluoro-2-(4-hydroxypiperidin-1-yl)-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide

3-fluoro-2-(4-hydroxypiperidin-1-yl)-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide (PubChem CID 25061316) has the molecular formula C28H29FN4O3 and a molecular weight of 488.56 g/mol. Its IUPAC name is 3-fluoro-2-(4-hydroxypiperidin-1-yl)-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-fluoro-2-(4-hydroxypiperidin-1-yl)-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
PubChem CID25061316
Molecular FormulaC28H29FN4O3
Molecular Weight488.56 g/mol
Exact Mass488.22
IUPAC Name3-fluoro-2-(4-hydroxypiperidin-1-yl)-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
SMILESCOc1ccccc1-c1c[nH]c2ncc(-c3cc(F)c(N4CCC(O)CC4)c(C(=O)N(C)C)c3)cc12
InChIInChI=1S/C28H29FN4O3/c1-32(2)28(35)22-12-17(14-24(29)26(22)33-10-8-19(34)9-11-33)18-13-21-23(16-31-27(21)30-15-18)20-6-4-5-7-25(20)36-3/h4-7,12-16,19,34H,8-11H2,1-3H3,(H,30,31)
InChIKeyGMMAZHOFXBNLPY-UHFFFAOYSA-N
XLogP4.71
TPSA81.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.56
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-(4-hydroxypiperidin-1-yl)-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide?
The IUPAC name of 3-fluoro-2-(4-hydroxypiperidin-1-yl)-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide (CID 25061316) is 3-fluoro-2-(4-hydroxypiperidin-1-yl)-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-fluoro-2-(4-hydroxypiperidin-1-yl)-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-fluoro-2-(4-hydroxypiperidin-1-yl)-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide is COc1ccccc1-c1c[nH]c2ncc(-c3cc(F)c(N4CCC(O)CC4)c(C(=O)N(C)C)c3)cc12.
What is the InChIKey of 3-fluoro-2-(4-hydroxypiperidin-1-yl)-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide?
The InChIKey is GMMAZHOFXBNLPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4O3/c1-32(2)28(35)22-12-17(14-24(29)26(22)33-10-8-19(34)9-11-33)18-13-21-23(16-31-27(21)30-15-18)20-6-4-5-7-25(20)36-3/h4-7,12-16,19,34H,8-11H2,1-3H3,(H,30,31).
What are the key properties of 3-fluoro-2-(4-hydroxypiperidin-1-yl)-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide?
3-fluoro-2-(4-hydroxypiperidin-1-yl)-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide has a molecular weight of 488.56 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-(4-hydroxypiperidin-1-yl)-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 25061316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).