[2,6-difluoro-3-(2-methoxyethoxy)phenyl]-[5-[(2E,4Z)-5-(methylamino)penta-2,4-dien-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone

C23H23F2N3O3 — CID 89260729

IUPAC[2,6-difluoro-3-(2-methoxyethoxy)phenyl]-[5-[(2E,4Z)-5-(methylamino)penta-2,4-dien-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
SMILESCN/C=C\C=C(/C)c1cnc2[nH]cc(C(=O)c3c(F)ccc(OCCOC)c3F)c2c1
InChIInChI=1S/C23H23F2N3O3/c1-14(5-4-8-26-2)15-11-16-17(13-28-23(16)27-12-15)22(29)20-18(24)6-7-19(21(20)25)31-10-9-30-3/h4-8,11-13,26H,9-10H2,1-3H3,(H,27,28)/b8-4-,14-5+
InChIKeyAKBKFQAEGUGVSZ-NYQUBNGWSA-N
MW427.45 g/mol
LogP4.23
Rot. Bonds9

About [2,6-difluoro-3-(2-methoxyethoxy)phenyl]-[5-[(2E,4Z)-5-(methylamino)penta-2,4-dien-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone

[2,6-difluoro-3-(2-methoxyethoxy)phenyl]-[5-[(2E,4Z)-5-(methylamino)penta-2,4-dien-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (PubChem CID 89260729) has the molecular formula C23H23F2N3O3 and a molecular weight of 427.45 g/mol. Its IUPAC name is [2,6-difluoro-3-(2-methoxyethoxy)phenyl]-[5-[(2E,4Z)-5-(methylamino)penta-2,4-dien-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.

Molecular Properties

Compound Name[2,6-difluoro-3-(2-methoxyethoxy)phenyl]-[5-[(2E,4Z)-5-(methylamino)penta-2,4-dien-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
PubChem CID89260729
Molecular FormulaC23H23F2N3O3
Molecular Weight427.45 g/mol
Exact Mass427.17
IUPAC Name[2,6-difluoro-3-(2-methoxyethoxy)phenyl]-[5-[(2E,4Z)-5-(methylamino)penta-2,4-dien-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
SMILESCN/C=C\C=C(/C)c1cnc2[nH]cc(C(=O)c3c(F)ccc(OCCOC)c3F)c2c1
InChIInChI=1S/C23H23F2N3O3/c1-14(5-4-8-26-2)15-11-16-17(13-28-23(16)27-12-15)22(29)20-18(24)6-7-19(21(20)25)31-10-9-30-3/h4-8,11-13,26H,9-10H2,1-3H3,(H,27,28)/b8-4-,14-5+
InChIKeyAKBKFQAEGUGVSZ-NYQUBNGWSA-N
XLogP4.23
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [2,6-difluoro-3-(2-methoxyethoxy)phenyl]-[5-[(2E,4Z)-5-(methylamino)penta-2,4-dien-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone with MolForge

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Related Compounds

(2,6-difluoro-3-methylphenyl)-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 143384890
3-(5-ethoxy-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorobenzamide
CID 68669544
N-[3-[3-(2,6-difluoro-3-methoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide
CID 58087697
3-[5-[2-(diethylamino)ethoxy]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorobenzamide
CID 67374807
(3-amino-2,6-difluorophenyl)-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 59569607
[2,6-difluoro-3-[[(4-fluorocyclohexa-1,3-dien-1-yl)-hydroxy-methyl-λ4-sulfanyl]amino]phenyl]-[5-(2-methoxyethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 143712146
[3-[(2,5-dimethylpyrazol-3-yl)methoxy]-2,6-difluorophenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 58086202
N-[3-[3-[3-(difluoromethoxy)-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide
CID 58086333
(2,6-difluoro-3-methylphenyl)-(5-methylsulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 91297376
(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2,6-difluoro-3-hydroxyphenyl)methanone
CID 58086673
(3-fluoro-4-methoxyphenyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 62919036
N-[3-[5-[(Z)-3-amino-1-(methylamino)prop-1-en-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluorobenzenesulfonamide
CID 143384113

Frequently Asked Questions

What is the IUPAC name of [2,6-difluoro-3-(2-methoxyethoxy)phenyl]-[5-[(2E,4Z)-5-(methylamino)penta-2,4-dien-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The IUPAC name of [2,6-difluoro-3-(2-methoxyethoxy)phenyl]-[5-[(2E,4Z)-5-(methylamino)penta-2,4-dien-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (CID 89260729) is [2,6-difluoro-3-(2-methoxyethoxy)phenyl]-[5-[(2E,4Z)-5-(methylamino)penta-2,4-dien-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.
What is the SMILES notation for [2,6-difluoro-3-(2-methoxyethoxy)phenyl]-[5-[(2E,4Z)-5-(methylamino)penta-2,4-dien-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The canonical SMILES for [2,6-difluoro-3-(2-methoxyethoxy)phenyl]-[5-[(2E,4Z)-5-(methylamino)penta-2,4-dien-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is CN/C=C\C=C(/C)c1cnc2[nH]cc(C(=O)c3c(F)ccc(OCCOC)c3F)c2c1.
What is the InChIKey of [2,6-difluoro-3-(2-methoxyethoxy)phenyl]-[5-[(2E,4Z)-5-(methylamino)penta-2,4-dien-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The InChIKey is AKBKFQAEGUGVSZ-NYQUBNGWSA-N. The full InChI is InChI=1S/C23H23F2N3O3/c1-14(5-4-8-26-2)15-11-16-17(13-28-23(16)27-12-15)22(29)20-18(24)6-7-19(21(20)25)31-10-9-30-3/h4-8,11-13,26H,9-10H2,1-3H3,(H,27,28)/b8-4-,14-5+.
What are the key properties of [2,6-difluoro-3-(2-methoxyethoxy)phenyl]-[5-[(2E,4Z)-5-(methylamino)penta-2,4-dien-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
[2,6-difluoro-3-(2-methoxyethoxy)phenyl]-[5-[(2E,4Z)-5-(methylamino)penta-2,4-dien-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone has a molecular weight of 427.45 g/mol, XLogP of 4.23, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-difluoro-3-(2-methoxyethoxy)phenyl]-[5-[(2E,4Z)-5-(methylamino)penta-2,4-dien-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is sourced from PubChem (CID 89260729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).