2-(2,3-difluorophenyl)-3-(dimethylamino)-1-[5-[3-(dimethylamino)prop-1-ynyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-en-1-one

C23H22F2N4O — CID 69204962

IUPAC2-(2,3-difluorophenyl)-3-(dimethylamino)-1-[5-[3-(dimethylamino)prop-1-ynyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-en-1-one
SMILESCN(C)C=C(C(=O)c1c[nH]c2ncc(C#CCN(C)C)cc12)c1cccc(F)c1F
InChIInChI=1S/C23H22F2N4O/c1-28(2)10-6-7-15-11-17-18(13-27-23(17)26-12-15)22(30)19(14-29(3)4)16-8-5-9-20(24)21(16)25/h5,8-9,11-14H,10H2,1-4H3,(H,26,27)
InChIKeySSSJAWZHUSGIGE-UHFFFAOYSA-N
MW408.45 g/mol
LogP3.54
Rot. Bonds5

About 2-(2,3-difluorophenyl)-3-(dimethylamino)-1-[5-[3-(dimethylamino)prop-1-ynyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-en-1-one

2-(2,3-difluorophenyl)-3-(dimethylamino)-1-[5-[3-(dimethylamino)prop-1-ynyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-en-1-one (PubChem CID 69204962) has the molecular formula C23H22F2N4O and a molecular weight of 408.45 g/mol. Its IUPAC name is 2-(2,3-difluorophenyl)-3-(dimethylamino)-1-[5-[3-(dimethylamino)prop-1-ynyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-en-1-one.

Molecular Properties

Compound Name2-(2,3-difluorophenyl)-3-(dimethylamino)-1-[5-[3-(dimethylamino)prop-1-ynyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-en-1-one
PubChem CID69204962
Molecular FormulaC23H22F2N4O
Molecular Weight408.45 g/mol
Exact Mass408.18
IUPAC Name2-(2,3-difluorophenyl)-3-(dimethylamino)-1-[5-[3-(dimethylamino)prop-1-ynyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-en-1-one
SMILESCN(C)C=C(C(=O)c1c[nH]c2ncc(C#CCN(C)C)cc12)c1cccc(F)c1F
InChIInChI=1S/C23H22F2N4O/c1-28(2)10-6-7-15-11-17-18(13-27-23(17)26-12-15)22(30)19(14-29(3)4)16-8-5-9-20(24)21(16)25/h5,8-9,11-14H,10H2,1-4H3,(H,26,27)
InChIKeySSSJAWZHUSGIGE-UHFFFAOYSA-N
XLogP3.54
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-difluorophenyl)-3-(dimethylamino)-1-[5-[3-(dimethylamino)prop-1-ynyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-en-1-one?
The IUPAC name of 2-(2,3-difluorophenyl)-3-(dimethylamino)-1-[5-[3-(dimethylamino)prop-1-ynyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-en-1-one (CID 69204962) is 2-(2,3-difluorophenyl)-3-(dimethylamino)-1-[5-[3-(dimethylamino)prop-1-ynyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-en-1-one.
What is the SMILES notation for 2-(2,3-difluorophenyl)-3-(dimethylamino)-1-[5-[3-(dimethylamino)prop-1-ynyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-en-1-one?
The canonical SMILES for 2-(2,3-difluorophenyl)-3-(dimethylamino)-1-[5-[3-(dimethylamino)prop-1-ynyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-en-1-one is CN(C)C=C(C(=O)c1c[nH]c2ncc(C#CCN(C)C)cc12)c1cccc(F)c1F.
What is the InChIKey of 2-(2,3-difluorophenyl)-3-(dimethylamino)-1-[5-[3-(dimethylamino)prop-1-ynyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-en-1-one?
The InChIKey is SSSJAWZHUSGIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N4O/c1-28(2)10-6-7-15-11-17-18(13-27-23(17)26-12-15)22(30)19(14-29(3)4)16-8-5-9-20(24)21(16)25/h5,8-9,11-14H,10H2,1-4H3,(H,26,27).
What are the key properties of 2-(2,3-difluorophenyl)-3-(dimethylamino)-1-[5-[3-(dimethylamino)prop-1-ynyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-en-1-one?
2-(2,3-difluorophenyl)-3-(dimethylamino)-1-[5-[3-(dimethylamino)prop-1-ynyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-en-1-one has a molecular weight of 408.45 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-difluorophenyl)-3-(dimethylamino)-1-[5-[3-(dimethylamino)prop-1-ynyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-en-1-one is sourced from PubChem (CID 69204962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).