[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[3-fluoro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanone

C29H32FN5O3 — CID 59699761

IUPAC[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[3-fluoro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanone
SMILESCOc1ccccc1-c1c[nH]c2ncc(-c3cc(F)c(O)c(C(=O)N4CCN(CCN(C)C)CC4)c3)cc12
InChIInChI=1S/C29H32FN5O3/c1-33(2)8-9-34-10-12-35(13-11-34)29(37)23-14-19(16-25(30)27(23)36)20-15-22-24(18-32-28(22)31-17-20)21-6-4-5-7-26(21)38-3/h4-7,14-18,36H,8-13H2,1-3H3,(H,31,32)
InChIKeyPCAOJHLBACFWKZ-UHFFFAOYSA-N
MW517.61 g/mol
LogP4.07
Rot. Bonds7

About [4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[3-fluoro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanone

[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[3-fluoro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanone (PubChem CID 59699761) has the molecular formula C29H32FN5O3 and a molecular weight of 517.61 g/mol. Its IUPAC name is [4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[3-fluoro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanone.

Molecular Properties

Compound Name[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[3-fluoro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanone
PubChem CID59699761
Molecular FormulaC29H32FN5O3
Molecular Weight517.61 g/mol
Exact Mass517.25
IUPAC Name[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[3-fluoro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanone
SMILESCOc1ccccc1-c1c[nH]c2ncc(-c3cc(F)c(O)c(C(=O)N4CCN(CCN(C)C)CC4)c3)cc12
InChIInChI=1S/C29H32FN5O3/c1-33(2)8-9-34-10-12-35(13-11-34)29(37)23-14-19(16-25(30)27(23)36)20-15-22-24(18-32-28(22)31-17-20)21-6-4-5-7-26(21)38-3/h4-7,14-18,36H,8-13H2,1-3H3,(H,31,32)
InChIKeyPCAOJHLBACFWKZ-UHFFFAOYSA-N
XLogP4.07
TPSA84.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.61
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[3-fluoro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[3-fluoro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanone?
The IUPAC name of [4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[3-fluoro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanone (CID 59699761) is [4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[3-fluoro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanone.
What is the SMILES notation for [4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[3-fluoro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanone?
The canonical SMILES for [4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[3-fluoro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanone is COc1ccccc1-c1c[nH]c2ncc(-c3cc(F)c(O)c(C(=O)N4CCN(CCN(C)C)CC4)c3)cc12.
What is the InChIKey of [4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[3-fluoro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanone?
The InChIKey is PCAOJHLBACFWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN5O3/c1-33(2)8-9-34-10-12-35(13-11-34)29(37)23-14-19(16-25(30)27(23)36)20-15-22-24(18-32-28(22)31-17-20)21-6-4-5-7-26(21)38-3/h4-7,14-18,36H,8-13H2,1-3H3,(H,31,32).
What are the key properties of [4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[3-fluoro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanone?
[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[3-fluoro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanone has a molecular weight of 517.61 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[3-fluoro-2-hydroxy-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanone is sourced from PubChem (CID 59699761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).