1-[(3,4-difluorophenyl)methyl]-3-[3-[1-oxido-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-1-ium-3-yl]propanoyl]pyridin-2-one

C27H20F2N4O3 — CID 153041308

IUPAC1-[(3,4-difluorophenyl)methyl]-3-[3-[1-oxido-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-1-ium-3-yl]propanoyl]pyridin-2-one
SMILESO=C(CCc1cc(-c2c[nH]c3ncccc23)c[n+]([O-])c1)c1cccn(Cc2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C27H20F2N4O3/c28-23-7-5-18(12-24(23)29)14-32-10-2-4-21(27(32)35)25(34)8-6-17-11-19(16-33(36)15-17)22-13-31-26-20(22)3-1-9-30-26/h1-5,7,9-13,15-16H,6,8,14H2,(H,30,31)
InChIKeyVFSYFSKNERRWCH-UHFFFAOYSA-N
MW486.48 g/mol
LogP4.17
Rot. Bonds7

About 1-[(3,4-difluorophenyl)methyl]-3-[3-[1-oxido-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-1-ium-3-yl]propanoyl]pyridin-2-one

1-[(3,4-difluorophenyl)methyl]-3-[3-[1-oxido-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-1-ium-3-yl]propanoyl]pyridin-2-one (PubChem CID 153041308) has the molecular formula C27H20F2N4O3 and a molecular weight of 486.48 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-3-[3-[1-oxido-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-1-ium-3-yl]propanoyl]pyridin-2-one.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-3-[3-[1-oxido-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-1-ium-3-yl]propanoyl]pyridin-2-one
PubChem CID153041308
Molecular FormulaC27H20F2N4O3
Molecular Weight486.48 g/mol
Exact Mass486.15
IUPAC Name1-[(3,4-difluorophenyl)methyl]-3-[3-[1-oxido-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-1-ium-3-yl]propanoyl]pyridin-2-one
SMILESO=C(CCc1cc(-c2c[nH]c3ncccc23)c[n+]([O-])c1)c1cccn(Cc2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C27H20F2N4O3/c28-23-7-5-18(12-24(23)29)14-32-10-2-4-21(27(32)35)25(34)8-6-17-11-19(16-33(36)15-17)22-13-31-26-20(22)3-1-9-30-26/h1-5,7,9-13,15-16H,6,8,14H2,(H,30,31)
InChIKeyVFSYFSKNERRWCH-UHFFFAOYSA-N
XLogP4.17
TPSA94.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.48
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridinyl]methyl]pyridine-3-carboxamide
CID 59362406
1-[(6-chloro-3-pyridinyl)methyl]-3-[3-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanoyl]pyridin-2-one
CID 58499260
3-[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]-N-propyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 159469347
3-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]-3-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]propanoic acid
CID 68607888
1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]pyridine-3-carboxamide
CID 59362727
3-[6-(7H-cyclopenta[b]pyridin-5-yl)hexanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one
CID 157396591
5-[3-[3-(2-anilino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]propanoyl]-3-[(3,4-difluorophenyl)methyl]pyrimidin-4-one
CID 58567534
2-oxo-N-[[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
CID 59362665
tert-butyl 4-[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenoxy]piperidine-1-carboxylate
CID 123493332
2-oxo-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)butyl]-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide
CID 59362697
1-[(3,4-difluorophenyl)methyl]-3-[8-(4-methoxypyrimidin-2-yl)octanoyl]pyridin-2-one
CID 159743186
(3-aminophenyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]pyridine-3-carboxamide;3-nitrobenzoyl chloride;(3-nitrophenyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;1H-pyrrolo[2,3-b]pyridine
CID 157187021

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-3-[3-[1-oxido-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-1-ium-3-yl]propanoyl]pyridin-2-one?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-3-[3-[1-oxido-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-1-ium-3-yl]propanoyl]pyridin-2-one (CID 153041308) is 1-[(3,4-difluorophenyl)methyl]-3-[3-[1-oxido-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-1-ium-3-yl]propanoyl]pyridin-2-one.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-3-[3-[1-oxido-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-1-ium-3-yl]propanoyl]pyridin-2-one?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-3-[3-[1-oxido-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-1-ium-3-yl]propanoyl]pyridin-2-one is O=C(CCc1cc(-c2c[nH]c3ncccc23)c[n+]([O-])c1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-3-[3-[1-oxido-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-1-ium-3-yl]propanoyl]pyridin-2-one?
The InChIKey is VFSYFSKNERRWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F2N4O3/c28-23-7-5-18(12-24(23)29)14-32-10-2-4-21(27(32)35)25(34)8-6-17-11-19(16-33(36)15-17)22-13-31-26-20(22)3-1-9-30-26/h1-5,7,9-13,15-16H,6,8,14H2,(H,30,31).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-3-[3-[1-oxido-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-1-ium-3-yl]propanoyl]pyridin-2-one?
1-[(3,4-difluorophenyl)methyl]-3-[3-[1-oxido-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-1-ium-3-yl]propanoyl]pyridin-2-one has a molecular weight of 486.48 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-3-[3-[1-oxido-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-1-ium-3-yl]propanoyl]pyridin-2-one is sourced from PubChem (CID 153041308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).