4-(5-fluoro-2-methoxyphenyl)-2-[1-(2-hydroxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile

C22H19FN4O3 — CID 90420237

IUPAC4-(5-fluoro-2-methoxyphenyl)-2-[1-(2-hydroxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESCOc1ccc(F)cc1-c1c(C#N)cnc2[nH]c(C3=CCN(C(=O)CO)CC3)cc12
InChIInChI=1S/C22H19FN4O3/c1-30-19-3-2-15(23)8-16(19)21-14(10-24)11-25-22-17(21)9-18(26-22)13-4-6-27(7-5-13)20(29)12-28/h2-4,8-9,11,28H,5-7,12H2,1H3,(H,25,26)
InChIKeyHGOLCYFCMMBOIK-UHFFFAOYSA-N
MW406.42 g/mol
LogP2.86
Rot. Bonds4

About 4-(5-fluoro-2-methoxyphenyl)-2-[1-(2-hydroxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile

4-(5-fluoro-2-methoxyphenyl)-2-[1-(2-hydroxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile (PubChem CID 90420237) has the molecular formula C22H19FN4O3 and a molecular weight of 406.42 g/mol. Its IUPAC name is 4-(5-fluoro-2-methoxyphenyl)-2-[1-(2-hydroxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name4-(5-fluoro-2-methoxyphenyl)-2-[1-(2-hydroxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
PubChem CID90420237
Molecular FormulaC22H19FN4O3
Molecular Weight406.42 g/mol
Exact Mass406.14
IUPAC Name4-(5-fluoro-2-methoxyphenyl)-2-[1-(2-hydroxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESCOc1ccc(F)cc1-c1c(C#N)cnc2[nH]c(C3=CCN(C(=O)CO)CC3)cc12
InChIInChI=1S/C22H19FN4O3/c1-30-19-3-2-15(23)8-16(19)21-14(10-24)11-25-22-17(21)9-18(26-22)13-4-6-27(7-5-13)20(29)12-28/h2-4,8-9,11,28H,5-7,12H2,1H3,(H,25,26)
InChIKeyHGOLCYFCMMBOIK-UHFFFAOYSA-N
XLogP2.86
TPSA102.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoro-2-methoxyphenyl)-2-[1-(2-hydroxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
The IUPAC name of 4-(5-fluoro-2-methoxyphenyl)-2-[1-(2-hydroxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile (CID 90420237) is 4-(5-fluoro-2-methoxyphenyl)-2-[1-(2-hydroxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile.
What is the SMILES notation for 4-(5-fluoro-2-methoxyphenyl)-2-[1-(2-hydroxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
The canonical SMILES for 4-(5-fluoro-2-methoxyphenyl)-2-[1-(2-hydroxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile is COc1ccc(F)cc1-c1c(C#N)cnc2[nH]c(C3=CCN(C(=O)CO)CC3)cc12.
What is the InChIKey of 4-(5-fluoro-2-methoxyphenyl)-2-[1-(2-hydroxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
The InChIKey is HGOLCYFCMMBOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O3/c1-30-19-3-2-15(23)8-16(19)21-14(10-24)11-25-22-17(21)9-18(26-22)13-4-6-27(7-5-13)20(29)12-28/h2-4,8-9,11,28H,5-7,12H2,1H3,(H,25,26).
What are the key properties of 4-(5-fluoro-2-methoxyphenyl)-2-[1-(2-hydroxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
4-(5-fluoro-2-methoxyphenyl)-2-[1-(2-hydroxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile has a molecular weight of 406.42 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoro-2-methoxyphenyl)-2-[1-(2-hydroxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 90420237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).