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

C20H17F2N3O2 — CID 90420476

IUPAC1-[4-[4-(2,3-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone
SMILESO=C(CO)N1CC=C(c2cc3c(-c4cccc(F)c4F)ccnc3[nH]2)CC1
InChIInChI=1S/C20H17F2N3O2/c21-16-3-1-2-14(19(16)22)13-4-7-23-20-15(13)10-17(24-20)12-5-8-25(9-6-12)18(27)11-26/h1-5,7,10,26H,6,8-9,11H2,(H,23,24)
InChIKeyYCEOJPSRSIZHLJ-UHFFFAOYSA-N
MW369.37 g/mol
LogP3.12
Rot. Bonds3

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

1-[4-[4-(2,3-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone (PubChem CID 90420476) has the molecular formula C20H17F2N3O2 and a molecular weight of 369.37 g/mol. Its IUPAC name is 1-[4-[4-(2,3-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[4-[4-(2,3-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone
PubChem CID90420476
Molecular FormulaC20H17F2N3O2
Molecular Weight369.37 g/mol
Exact Mass369.13
IUPAC Name1-[4-[4-(2,3-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone
SMILESO=C(CO)N1CC=C(c2cc3c(-c4cccc(F)c4F)ccnc3[nH]2)CC1
InChIInChI=1S/C20H17F2N3O2/c21-16-3-1-2-14(19(16)22)13-4-7-23-20-15(13)10-17(24-20)12-5-8-25(9-6-12)18(27)11-26/h1-5,7,10,26H,6,8-9,11H2,(H,23,24)
InChIKeyYCEOJPSRSIZHLJ-UHFFFAOYSA-N
XLogP3.12
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2,3-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone?
The IUPAC name of 1-[4-[4-(2,3-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone (CID 90420476) is 1-[4-[4-(2,3-difluorophenyl)-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-(2,3-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[4-[4-(2,3-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone is O=C(CO)N1CC=C(c2cc3c(-c4cccc(F)c4F)ccnc3[nH]2)CC1.
What is the InChIKey of 1-[4-[4-(2,3-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone?
The InChIKey is YCEOJPSRSIZHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N3O2/c21-16-3-1-2-14(19(16)22)13-4-7-23-20-15(13)10-17(24-20)12-5-8-25(9-6-12)18(27)11-26/h1-5,7,10,26H,6,8-9,11H2,(H,23,24).
What are the key properties of 1-[4-[4-(2,3-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone?
1-[4-[4-(2,3-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone has a molecular weight of 369.37 g/mol, XLogP of 3.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2,3-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 90420476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).