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

C22H21F2N3O2 — CID 90421011

IUPAC1-[5-[4-(2,3-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxy-2-methylpropan-1-one
SMILESCC(C)(O)C(=O)N1CCC=C(c2cc3c(-c4cccc(F)c4F)ccnc3[nH]2)C1
InChIInChI=1S/C22H21F2N3O2/c1-22(2,29)21(28)27-10-4-5-13(12-27)18-11-16-14(8-9-25-20(16)26-18)15-6-3-7-17(23)19(15)24/h3,5-9,11,29H,4,10,12H2,1-2H3,(H,25,26)
InChIKeyGCFQZEZCSQETBN-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.89
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-hydroxy-2-methylpropan-1-one

1-[5-[4-(2,3-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxy-2-methylpropan-1-one (PubChem CID 90421011) has the molecular formula C22H21F2N3O2 and a molecular weight of 397.43 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-hydroxy-2-methylpropan-1-one.

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-hydroxy-2-methylpropan-1-one
PubChem CID90421011
Molecular FormulaC22H21F2N3O2
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name1-[5-[4-(2,3-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxy-2-methylpropan-1-one
SMILESCC(C)(O)C(=O)N1CCC=C(c2cc3c(-c4cccc(F)c4F)ccnc3[nH]2)C1
InChIInChI=1S/C22H21F2N3O2/c1-22(2,29)21(28)27-10-4-5-13(12-27)18-11-16-14(8-9-25-20(16)26-18)15-6-3-7-17(23)19(15)24/h3,5-9,11,29H,4,10,12H2,1-2H3,(H,25,26)
InChIKeyGCFQZEZCSQETBN-UHFFFAOYSA-N
XLogP3.89
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[5-[4-(2,3-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxy-2-methylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-hydroxy-2-methylpropan-1-one?
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-hydroxy-2-methylpropan-1-one (CID 90421011) is 1-[5-[4-(2,3-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxy-2-methylpropan-1-one.
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-hydroxy-2-methylpropan-1-one?
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-hydroxy-2-methylpropan-1-one is CC(C)(O)C(=O)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-hydroxy-2-methylpropan-1-one?
The InChIKey is GCFQZEZCSQETBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O2/c1-22(2,29)21(28)27-10-4-5-13(12-27)18-11-16-14(8-9-25-20(16)26-18)15-6-3-7-17(23)19(15)24/h3,5-9,11,29H,4,10,12H2,1-2H3,(H,25,26).
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-hydroxy-2-methylpropan-1-one?
1-[5-[4-(2,3-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxy-2-methylpropan-1-one has a molecular weight of 397.43 g/mol, XLogP of 3.89, 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-hydroxy-2-methylpropan-1-one is sourced from PubChem (CID 90421011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).