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

C27H28FN5O2 — CID 25062899

IUPAC[2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)c2cc(-c3cnc4[nH]cc(-c5ccccc5OC)c4c3)cc(F)c2N)CC1
InChIInChI=1S/C27H28FN5O2/c1-3-32-8-10-33(11-9-32)27(34)21-12-17(14-23(28)25(21)29)18-13-20-22(16-31-26(20)30-15-18)19-6-4-5-7-24(19)35-2/h4-7,12-16H,3,8-11,29H2,1-2H3,(H,30,31)
InChIKeyTZYROBZGTGEROU-UHFFFAOYSA-N
MW473.55 g/mol
LogP4.40
Rot. Bonds5

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

[2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-(4-ethylpiperazin-1-yl)methanone (PubChem CID 25062899) has the molecular formula C27H28FN5O2 and a molecular weight of 473.55 g/mol. Its IUPAC name is [2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-(4-ethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-(4-ethylpiperazin-1-yl)methanone
PubChem CID25062899
Molecular FormulaC27H28FN5O2
Molecular Weight473.55 g/mol
Exact Mass473.22
IUPAC Name[2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)c2cc(-c3cnc4[nH]cc(-c5ccccc5OC)c4c3)cc(F)c2N)CC1
InChIInChI=1S/C27H28FN5O2/c1-3-32-8-10-33(11-9-32)27(34)21-12-17(14-23(28)25(21)29)18-13-20-22(16-31-26(20)30-15-18)19-6-4-5-7-24(19)35-2/h4-7,12-16H,3,8-11,29H2,1-2H3,(H,30,31)
InChIKeyTZYROBZGTGEROU-UHFFFAOYSA-N
XLogP4.40
TPSA87.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-(4-ethylpiperazin-1-yl)methanone?
The IUPAC name of [2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-(4-ethylpiperazin-1-yl)methanone (CID 25062899) is [2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-(4-ethylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-(4-ethylpiperazin-1-yl)methanone?
The canonical SMILES for [2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-(4-ethylpiperazin-1-yl)methanone is CCN1CCN(C(=O)c2cc(-c3cnc4[nH]cc(-c5ccccc5OC)c4c3)cc(F)c2N)CC1.
What is the InChIKey of [2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-(4-ethylpiperazin-1-yl)methanone?
The InChIKey is TZYROBZGTGEROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O2/c1-3-32-8-10-33(11-9-32)27(34)21-12-17(14-23(28)25(21)29)18-13-20-22(16-31-26(20)30-15-18)19-6-4-5-7-24(19)35-2/h4-7,12-16H,3,8-11,29H2,1-2H3,(H,30,31).
What are the key properties of [2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-(4-ethylpiperazin-1-yl)methanone?
[2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-(4-ethylpiperazin-1-yl)methanone has a molecular weight of 473.55 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-(4-ethylpiperazin-1-yl)methanone is sourced from PubChem (CID 25062899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).