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

C21H20FN3O3 — CID 90412498

IUPAC1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(C(=O)CO)CC3)cc12
InChIInChI=1S/C21H20FN3O3/c1-28-19-3-2-14(22)10-16(19)15-4-7-23-21-17(15)11-18(24-21)13-5-8-25(9-6-13)20(27)12-26/h2-5,7,10-11,26H,6,8-9,12H2,1H3,(H,23,24)
InChIKeyNAWNCEFBLJLRNH-UHFFFAOYSA-N
MW381.41 g/mol
LogP2.99
Rot. Bonds4

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

1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone (PubChem CID 90412498) has the molecular formula C21H20FN3O3 and a molecular weight of 381.41 g/mol. Its IUPAC name is 1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone
PubChem CID90412498
Molecular FormulaC21H20FN3O3
Molecular Weight381.41 g/mol
Exact Mass381.15
IUPAC Name1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(C(=O)CO)CC3)cc12
InChIInChI=1S/C21H20FN3O3/c1-28-19-3-2-14(22)10-16(19)15-4-7-23-21-17(15)11-18(24-21)13-5-8-25(9-6-13)20(27)12-26/h2-5,7,10-11,26H,6,8-9,12H2,1H3,(H,23,24)
InChIKeyNAWNCEFBLJLRNH-UHFFFAOYSA-N
XLogP2.99
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone?
The IUPAC name of 1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone (CID 90412498) is 1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone is COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(C(=O)CO)CC3)cc12.
What is the InChIKey of 1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone?
The InChIKey is NAWNCEFBLJLRNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3/c1-28-19-3-2-14(22)10-16(19)15-4-7-23-21-17(15)11-18(24-21)13-5-8-25(9-6-13)20(27)12-26/h2-5,7,10-11,26H,6,8-9,12H2,1H3,(H,23,24).
What are the key properties of 1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone?
1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone has a molecular weight of 381.41 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 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]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 90412498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).