1'-acetyl-N-[4-[chloro(difluoro)methoxy]phenyl]-2-oxo-4-pyridin-3-ylspiro[1H-indole-3,3'-pyrrolidine]-6-carboxamide

C26H21ClF2N4O4 — CID 156789524

IUPAC1'-acetyl-N-[4-[chloro(difluoro)methoxy]phenyl]-2-oxo-4-pyridin-3-ylspiro[1H-indole-3,3'-pyrrolidine]-6-carboxamide
SMILESCC(=O)N1CCC2(C1)C(=O)Nc1cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3cccnc3)c12
InChIInChI=1S/C26H21ClF2N4O4/c1-15(34)33-10-8-25(14-33)22-20(16-3-2-9-30-13-16)11-17(12-21(22)32-24(25)36)23(35)31-18-4-6-19(7-5-18)37-26(27,28)29/h2-7,9,11-13H,8,10,14H2,1H3,(H,31,35)(H,32,36)
InChIKeyNKCLMNKZGVTXMV-UHFFFAOYSA-N
MW526.93 g/mol
LogP4.61
Rot. Bonds5

About 1'-acetyl-N-[4-[chloro(difluoro)methoxy]phenyl]-2-oxo-4-pyridin-3-ylspiro[1H-indole-3,3'-pyrrolidine]-6-carboxamide

1'-acetyl-N-[4-[chloro(difluoro)methoxy]phenyl]-2-oxo-4-pyridin-3-ylspiro[1H-indole-3,3'-pyrrolidine]-6-carboxamide (PubChem CID 156789524) has the molecular formula C26H21ClF2N4O4 and a molecular weight of 526.93 g/mol. Its IUPAC name is 1'-acetyl-N-[4-[chloro(difluoro)methoxy]phenyl]-2-oxo-4-pyridin-3-ylspiro[1H-indole-3,3'-pyrrolidine]-6-carboxamide.

Molecular Properties

Compound Name1'-acetyl-N-[4-[chloro(difluoro)methoxy]phenyl]-2-oxo-4-pyridin-3-ylspiro[1H-indole-3,3'-pyrrolidine]-6-carboxamide
PubChem CID156789524
Molecular FormulaC26H21ClF2N4O4
Molecular Weight526.93 g/mol
Exact Mass526.12
IUPAC Name1'-acetyl-N-[4-[chloro(difluoro)methoxy]phenyl]-2-oxo-4-pyridin-3-ylspiro[1H-indole-3,3'-pyrrolidine]-6-carboxamide
SMILESCC(=O)N1CCC2(C1)C(=O)Nc1cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3cccnc3)c12
InChIInChI=1S/C26H21ClF2N4O4/c1-15(34)33-10-8-25(14-33)22-20(16-3-2-9-30-13-16)11-17(12-21(22)32-24(25)36)23(35)31-18-4-6-19(7-5-18)37-26(27,28)29/h2-7,9,11-13H,8,10,14H2,1H3,(H,31,35)(H,32,36)
InChIKeyNKCLMNKZGVTXMV-UHFFFAOYSA-N
XLogP4.61
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.93
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3'-[tert-butyl(dimethyl)silyl]oxy-N-[4-[chloro(difluoro)methoxy]phenyl]-2-oxo-4-(1H-pyrazol-5-yl)spiro[1H-indole-3,1'-cyclopentane]-6-carboxamide
CID 156789585
N-[4-[chloro(difluoro)methoxy]phenyl]-1-cyclopropyl-7-pyridin-3-ylbenzimidazole-5-carboxamide
CID 158452875
4-bromo-N-[4-(1,1-difluoroethoxy)phenyl]-3-pyridin-3-ylbenzamide
CID 145388784
N-[4-[chloro(difluoro)methoxy]phenyl]-5-(3-methylsulfonylphenyl)-6-morpholin-4-ylpyridine-3-carboxamide
CID 166662280
N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-3-methyl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
CID 146458743
N-[4-[chloro(difluoro)methoxy]phenyl]-3,3-dimethyl-2-oxo-1-propan-2-yl-7-pyrimidin-5-ylindole-5-carboxamide
CID 166004789
6-(4-methyl-1,4-diazepan-1-yl)-5-pyridin-3-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 118195221
N-[4-[chloro(difluoro)methoxy]phenyl]-1-[1-(hydroxymethyl)cyclopropyl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
CID 146508270
tert-butyl N-[(3R)-1-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-3-pyrimidin-5-yl-2-pyridinyl]-3-(trifluoromethyl)pyrrolidin-3-yl]carbamate
CID 131734999
6-chloro-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-3-yl)pyridine-3-carboxamide
CID 166662320
N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(1S)-1-cyclopropylethyl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
CID 146508269
6-[(3R)-3-aminopiperidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-pyrimidin-5-ylpyridine-3-carboxamide
CID 118198920

Frequently Asked Questions

What is the IUPAC name of 1'-acetyl-N-[4-[chloro(difluoro)methoxy]phenyl]-2-oxo-4-pyridin-3-ylspiro[1H-indole-3,3'-pyrrolidine]-6-carboxamide?
The IUPAC name of 1'-acetyl-N-[4-[chloro(difluoro)methoxy]phenyl]-2-oxo-4-pyridin-3-ylspiro[1H-indole-3,3'-pyrrolidine]-6-carboxamide (CID 156789524) is 1'-acetyl-N-[4-[chloro(difluoro)methoxy]phenyl]-2-oxo-4-pyridin-3-ylspiro[1H-indole-3,3'-pyrrolidine]-6-carboxamide.
What is the SMILES notation for 1'-acetyl-N-[4-[chloro(difluoro)methoxy]phenyl]-2-oxo-4-pyridin-3-ylspiro[1H-indole-3,3'-pyrrolidine]-6-carboxamide?
The canonical SMILES for 1'-acetyl-N-[4-[chloro(difluoro)methoxy]phenyl]-2-oxo-4-pyridin-3-ylspiro[1H-indole-3,3'-pyrrolidine]-6-carboxamide is CC(=O)N1CCC2(C1)C(=O)Nc1cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3cccnc3)c12.
What is the InChIKey of 1'-acetyl-N-[4-[chloro(difluoro)methoxy]phenyl]-2-oxo-4-pyridin-3-ylspiro[1H-indole-3,3'-pyrrolidine]-6-carboxamide?
The InChIKey is NKCLMNKZGVTXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF2N4O4/c1-15(34)33-10-8-25(14-33)22-20(16-3-2-9-30-13-16)11-17(12-21(22)32-24(25)36)23(35)31-18-4-6-19(7-5-18)37-26(27,28)29/h2-7,9,11-13H,8,10,14H2,1H3,(H,31,35)(H,32,36).
What are the key properties of 1'-acetyl-N-[4-[chloro(difluoro)methoxy]phenyl]-2-oxo-4-pyridin-3-ylspiro[1H-indole-3,3'-pyrrolidine]-6-carboxamide?
1'-acetyl-N-[4-[chloro(difluoro)methoxy]phenyl]-2-oxo-4-pyridin-3-ylspiro[1H-indole-3,3'-pyrrolidine]-6-carboxamide has a molecular weight of 526.93 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-acetyl-N-[4-[chloro(difluoro)methoxy]phenyl]-2-oxo-4-pyridin-3-ylspiro[1H-indole-3,3'-pyrrolidine]-6-carboxamide is sourced from PubChem (CID 156789524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).