(E)-4-[5-[4-(3,5-difluoropyridine-2-carbonyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one

C21H19F2N5O2 — CID 122705647

IUPAC(E)-4-[5-[4-(3,5-difluoropyridine-2-carbonyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one
SMILESCC(=O)/C=C/c1c[nH]c2ncc(N3CCN(C(=O)c4ncc(F)cc4F)CC3)cc12
InChIInChI=1S/C21H19F2N5O2/c1-13(29)2-3-14-10-25-20-17(14)9-16(12-26-20)27-4-6-28(7-5-27)21(30)19-18(23)8-15(22)11-24-19/h2-3,8-12H,4-7H2,1H3,(H,25,26)/b3-2+
InChIKeyFMQCCUYJTNWAHG-NSCUHMNNSA-N
MW411.41 g/mol
LogP2.80
Rot. Bonds4

About (E)-4-[5-[4-(3,5-difluoropyridine-2-carbonyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one

(E)-4-[5-[4-(3,5-difluoropyridine-2-carbonyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one (PubChem CID 122705647) has the molecular formula C21H19F2N5O2 and a molecular weight of 411.41 g/mol. Its IUPAC name is (E)-4-[5-[4-(3,5-difluoropyridine-2-carbonyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[5-[4-(3,5-difluoropyridine-2-carbonyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one
PubChem CID122705647
Molecular FormulaC21H19F2N5O2
Molecular Weight411.41 g/mol
Exact Mass411.15
IUPAC Name(E)-4-[5-[4-(3,5-difluoropyridine-2-carbonyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one
SMILESCC(=O)/C=C/c1c[nH]c2ncc(N3CCN(C(=O)c4ncc(F)cc4F)CC3)cc12
InChIInChI=1S/C21H19F2N5O2/c1-13(29)2-3-14-10-25-20-17(14)9-16(12-26-20)27-4-6-28(7-5-27)21(30)19-18(23)8-15(22)11-24-19/h2-3,8-12H,4-7H2,1H3,(H,25,26)/b3-2+
InChIKeyFMQCCUYJTNWAHG-NSCUHMNNSA-N
XLogP2.80
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-[5-[4-[(2R)-2-hydroxypropanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one
CID 122705642
(E)-3-[5-[4-(3-hydroxybutanoyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 118267975
3-fluoropropyl 4-[3-[(E)-3-amino-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate
CID 118267505
(E)-3-[5-[4-[(1R,3S)-3-methylcyclopentanecarbonyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 122705577
tert-butyl 2-[1-[3-[(E)-3-oxobut-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]azetidin-3-yl]acetate
CID 161017486
N-[1-[3-[(E)-3-amino-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]azetidin-3-yl]benzamide
CID 118265385
4-(3,5-difluoropyridine-2-carbonyl)-N-(2,6-dimethylphenyl)-1,4-diazepane-1-carboxamide
CID 138806317
[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]-(3,5-difluoro-2-pyridinyl)methanone
CID 118763253
(E)-3-[5-[4-(4-acetylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 166513152
(E)-3-[5-[4-(piperidine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 118264194
3-[5-[4-(piperidine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 123477122
4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1H-pyrimidin-6-one
CID 137147286

Frequently Asked Questions

What is the IUPAC name of (E)-4-[5-[4-(3,5-difluoropyridine-2-carbonyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one?
The IUPAC name of (E)-4-[5-[4-(3,5-difluoropyridine-2-carbonyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one (CID 122705647) is (E)-4-[5-[4-(3,5-difluoropyridine-2-carbonyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one.
What is the SMILES notation for (E)-4-[5-[4-(3,5-difluoropyridine-2-carbonyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one?
The canonical SMILES for (E)-4-[5-[4-(3,5-difluoropyridine-2-carbonyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one is CC(=O)/C=C/c1c[nH]c2ncc(N3CCN(C(=O)c4ncc(F)cc4F)CC3)cc12.
What is the InChIKey of (E)-4-[5-[4-(3,5-difluoropyridine-2-carbonyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one?
The InChIKey is FMQCCUYJTNWAHG-NSCUHMNNSA-N. The full InChI is InChI=1S/C21H19F2N5O2/c1-13(29)2-3-14-10-25-20-17(14)9-16(12-26-20)27-4-6-28(7-5-27)21(30)19-18(23)8-15(22)11-24-19/h2-3,8-12H,4-7H2,1H3,(H,25,26)/b3-2+.
What are the key properties of (E)-4-[5-[4-(3,5-difluoropyridine-2-carbonyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one?
(E)-4-[5-[4-(3,5-difluoropyridine-2-carbonyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one has a molecular weight of 411.41 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[5-[4-(3,5-difluoropyridine-2-carbonyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one is sourced from PubChem (CID 122705647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).