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

C20H17F2N3O2 — CID 90419573

IUPAC1-[5-[4-(2,3-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone
SMILESO=C(CO)N1CCC=C(c2cc3c(-c4cccc(F)c4F)ccnc3[nH]2)C1
InChIInChI=1S/C20H17F2N3O2/c21-16-5-1-4-14(19(16)22)13-6-7-23-20-15(13)9-17(24-20)12-3-2-8-25(10-12)18(27)11-26/h1,3-7,9,26H,2,8,10-11H2,(H,23,24)
InChIKeyYAUBPWJRZDSCPB-UHFFFAOYSA-N
MW369.37 g/mol
LogP3.12
Rot. Bonds3

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

1-[5-[4-(2,3-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone (PubChem CID 90419573) has the molecular formula C20H17F2N3O2 and a molecular weight of 369.37 g/mol. Its IUPAC name is 1-[5-[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-[5-[4-(2,3-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone
PubChem CID90419573
Molecular FormulaC20H17F2N3O2
Molecular Weight369.37 g/mol
Exact Mass369.13
IUPAC Name1-[5-[4-(2,3-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone
SMILESO=C(CO)N1CCC=C(c2cc3c(-c4cccc(F)c4F)ccnc3[nH]2)C1
InChIInChI=1S/C20H17F2N3O2/c21-16-5-1-4-14(19(16)22)13-6-7-23-20-15(13)9-17(24-20)12-3-2-8-25(10-12)18(27)11-26/h1,3-7,9,26H,2,8,10-11H2,(H,23,24)
InChIKeyYAUBPWJRZDSCPB-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-[5-[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-[5-[4-(2,3-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone (CID 90419573) is 1-[5-[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-[5-[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-[5-[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)N1CCC=C(c2cc3c(-c4cccc(F)c4F)ccnc3[nH]2)C1.
What is the InChIKey of 1-[5-[4-(2,3-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone?
The InChIKey is YAUBPWJRZDSCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N3O2/c21-16-5-1-4-14(19(16)22)13-6-7-23-20-15(13)9-17(24-20)12-3-2-8-25(10-12)18(27)11-26/h1,3-7,9,26H,2,8,10-11H2,(H,23,24).
What are the key properties of 1-[5-[4-(2,3-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone?
1-[5-[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-[5-[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 90419573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).