1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-(2-hydroxyethylamino)ethanone

C23H27FN4O3 — CID 90412643

IUPAC1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-(2-hydroxyethylamino)ethanone
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3CCN(C(=O)CNCCO)CC3)cc12
InChIInChI=1S/C23H27FN4O3/c1-31-21-3-2-16(24)12-18(21)17-4-7-26-23-19(17)13-20(27-23)15-5-9-28(10-6-15)22(30)14-25-8-11-29/h2-4,7,12-13,15,25,29H,5-6,8-11,14H2,1H3,(H,26,27)
InChIKeyQTROMHAUINAJRE-UHFFFAOYSA-N
MW426.49 g/mol
LogP2.67
Rot. Bonds7

About 1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-(2-hydroxyethylamino)ethanone

1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-(2-hydroxyethylamino)ethanone (PubChem CID 90412643) has the molecular formula C23H27FN4O3 and a molecular weight of 426.49 g/mol. Its IUPAC name is 1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-(2-hydroxyethylamino)ethanone.

Molecular Properties

Compound Name1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-(2-hydroxyethylamino)ethanone
PubChem CID90412643
Molecular FormulaC23H27FN4O3
Molecular Weight426.49 g/mol
Exact Mass426.21
IUPAC Name1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-(2-hydroxyethylamino)ethanone
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3CCN(C(=O)CNCCO)CC3)cc12
InChIInChI=1S/C23H27FN4O3/c1-31-21-3-2-16(24)12-18(21)17-4-7-26-23-19(17)13-20(27-23)15-5-9-28(10-6-15)22(30)14-25-8-11-29/h2-4,7,12-13,15,25,29H,5-6,8-11,14H2,1H3,(H,26,27)
InChIKeyQTROMHAUINAJRE-UHFFFAOYSA-N
XLogP2.67
TPSA90.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-(2-hydroxyethylamino)ethanone?
The IUPAC name of 1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-(2-hydroxyethylamino)ethanone (CID 90412643) is 1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-(2-hydroxyethylamino)ethanone.
What is the SMILES notation for 1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-(2-hydroxyethylamino)ethanone?
The canonical SMILES for 1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-(2-hydroxyethylamino)ethanone is COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCN(C(=O)CNCCO)CC3)cc12.
What is the InChIKey of 1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-(2-hydroxyethylamino)ethanone?
The InChIKey is QTROMHAUINAJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O3/c1-31-21-3-2-16(24)12-18(21)17-4-7-26-23-19(17)13-20(27-23)15-5-9-28(10-6-15)22(30)14-25-8-11-29/h2-4,7,12-13,15,25,29H,5-6,8-11,14H2,1H3,(H,26,27).
What are the key properties of 1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-(2-hydroxyethylamino)ethanone?
1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-(2-hydroxyethylamino)ethanone has a molecular weight of 426.49 g/mol, XLogP of 2.67, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-(2-hydroxyethylamino)ethanone is sourced from PubChem (CID 90412643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).