5-bromo-1-(4-fluorophenyl)pyrazolo[4,5-b]pyridine;ethane;N-[(6R,7S)-5-[1-(4-fluorophenyl)pyrazolo[4,5-b]pyridin-5-yl]-4-oxo-6-phenyl-5-azaspiro[2.4]heptan-7-yl]cyclopropanecarboxamide;N-[(6R,7S)-4-oxo-6-phenyl-5-azaspiro[2.4]heptan-7-yl]cyclopropanecarboxamide

C58H55BrF2N10O4 — CID 161243489

IUPAC5-bromo-1-(4-fluorophenyl)pyrazolo[4,5-b]pyridine;ethane;N-[(6R,7S)-5-[1-(4-fluorophenyl)pyrazolo[4,5-b]pyridin-5-yl]-4-oxo-6-phenyl-5-azaspiro[2.4]heptan-7-yl]cyclopropanecarboxamide;N-[(6R,7S)-4-oxo-6-phenyl-5-azaspiro[2.4]heptan-7-yl]cyclopropanecarboxamide
SMILESCC.Fc1ccc(-n2ncc3nc(Br)ccc32)cc1.O=C(N[C@@H]1[C@@H](c2ccccc2)N(c2ccc3c(cnn3-c3ccc(F)cc3)n2)C(=O)C12CC2)C1CC1.O=C(N[C@@H]1[C@@H](c2ccccc2)NC(=O)C12CC2)C1CC1
InChIInChI=1S/C28H24FN5O2.C16H18N2O2.C12H7BrFN3.C2H6/c29-19-8-10-20(11-9-19)34-22-12-13-23(31-21(22)16-30-34)33-24(17-4-2-1-3-5-17)25(28(14-15-28)27(33)36)32-26(35)18-6-7-18;19-14(11-6-7-11)18-13-12(10-4-2-1-3-5-10)17-15(20)16(13)8-9-16;13-12-6-5-11-10(16-12)7-15-17(11)9-3-1-8(14)2-4-9;1-2/h1-5,8-13,16,18,24-25H,6-7,14-15H2,(H,32,35);1-5,11-13H,6-9H2,(H,17,20)(H,18,19);1-7H;1-2H3/t24-,25-;12-,13-;;/m11../s1
InChIKeyVAHYLVNZUOQVBP-GQTBCEMISA-N
MW1074.04 g/mol
LogP10.20
Rot. Bonds9

About 5-bromo-1-(4-fluorophenyl)pyrazolo[4,5-b]pyridine;ethane;N-[(6R,7S)-5-[1-(4-fluorophenyl)pyrazolo[4,5-b]pyridin-5-yl]-4-oxo-6-phenyl-5-azaspiro[2.4]heptan-7-yl]cyclopropanecarboxamide;N-[(6R,7S)-4-oxo-6-phenyl-5-azaspiro[2.4]heptan-7-yl]cyclopropanecarboxamide

5-bromo-1-(4-fluorophenyl)pyrazolo[4,5-b]pyridine;ethane;N-[(6R,7S)-5-[1-(4-fluorophenyl)pyrazolo[4,5-b]pyridin-5-yl]-4-oxo-6-phenyl-5-azaspiro[2.4]heptan-7-yl]cyclopropanecarboxamide;N-[(6R,7S)-4-oxo-6-phenyl-5-azaspiro[2.4]heptan-7-yl]cyclopropanecarboxamide (PubChem CID 161243489) has the molecular formula C58H55BrF2N10O4 and a molecular weight of 1074.04 g/mol. Its IUPAC name is 5-bromo-1-(4-fluorophenyl)pyrazolo[4,5-b]pyridine;ethane;N-[(6R,7S)-5-[1-(4-fluorophenyl)pyrazolo[4,5-b]pyridin-5-yl]-4-oxo-6-phenyl-5-azaspiro[2.4]heptan-7-yl]cyclopropanecarboxamide;N-[(6R,7S)-4-oxo-6-phenyl-5-azaspiro[2.4]heptan-7-yl]cyclopropanecarboxamide.

Molecular Properties

Compound Name5-bromo-1-(4-fluorophenyl)pyrazolo[4,5-b]pyridine;ethane;N-[(6R,7S)-5-[1-(4-fluorophenyl)pyrazolo[4,5-b]pyridin-5-yl]-4-oxo-6-phenyl-5-azaspiro[2.4]heptan-7-yl]cyclopropanecarboxamide;N-[(6R,7S)-4-oxo-6-phenyl-5-azaspiro[2.4]heptan-7-yl]cyclopropanecarboxamide
PubChem CID161243489
Molecular FormulaC58H55BrF2N10O4
Molecular Weight1074.04 g/mol
Exact Mass1072.36
IUPAC Name5-bromo-1-(4-fluorophenyl)pyrazolo[4,5-b]pyridine;ethane;N-[(6R,7S)-5-[1-(4-fluorophenyl)pyrazolo[4,5-b]pyridin-5-yl]-4-oxo-6-phenyl-5-azaspiro[2.4]heptan-7-yl]cyclopropanecarboxamide;N-[(6R,7S)-4-oxo-6-phenyl-5-azaspiro[2.4]heptan-7-yl]cyclopropanecarboxamide
SMILESCC.Fc1ccc(-n2ncc3nc(Br)ccc32)cc1.O=C(N[C@@H]1[C@@H](c2ccccc2)N(c2ccc3c(cnn3-c3ccc(F)cc3)n2)C(=O)C12CC2)C1CC1.O=C(N[C@@H]1[C@@H](c2ccccc2)NC(=O)C12CC2)C1CC1
InChIInChI=1S/C28H24FN5O2.C16H18N2O2.C12H7BrFN3.C2H6/c29-19-8-10-20(11-9-19)34-22-12-13-23(31-21(22)16-30-34)33-24(17-4-2-1-3-5-17)25(28(14-15-28)27(33)36)32-26(35)18-6-7-18;19-14(11-6-7-11)18-13-12(10-4-2-1-3-5-10)17-15(20)16(13)8-9-16;13-12-6-5-11-10(16-12)7-15-17(11)9-3-1-8(14)2-4-9;1-2/h1-5,8-13,16,18,24-25H,6-7,14-15H2,(H,32,35);1-5,11-13H,6-9H2,(H,17,20)(H,18,19);1-7H;1-2H3/t24-,25-;12-,13-;;/m11../s1
InChIKeyVAHYLVNZUOQVBP-GQTBCEMISA-N
XLogP10.20
TPSA169.03 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001074.04
LogP ≤ 510.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 5-bromo-1-(4-fluorophenyl)pyrazolo[4,5-b]pyridine;ethane;N-[(6R,7S)-5-[1-(4-fluorophenyl)pyrazolo[4,5-b]pyridin-5-yl]-4-oxo-6-phenyl-5-azaspiro[2.4]heptan-7-yl]cyclopropanecarboxamide;N-[(6R,7S)-4-oxo-6-phenyl-5-azaspiro[2.4]heptan-7-yl]cyclopropanecarboxamide with MolForge

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Related Compounds

5-bromo-1-(4-fluorophenyl)pyrazolo[4,5-b]pyridine;2,2-difluoro-N-[(2R,3S)-1-[1-(4-fluorophenyl)pyrazolo[4,5-b]pyridin-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(2R,3S)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;methanamine
CID 164955972
ethane;N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide;molecular hydrogen
CID 154641896
N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide
CID 154598160
(4S,5R)-4-amino-1-[1-(4-fluorophenyl)pyrazolo[4,5-b]pyridin-5-yl]-3,3-dimethyl-5-phenylpyrrolidin-2-one
CID 154598107
N-[(7S)-5-[1-(4-fluorophenyl)indol-5-yl]-4-oxo-6-phenyl-5-azaspiro[2.4]heptan-7-yl]cyclopropanecarboxamide
CID 154994176
N-[(4S)-4-(2,2-difluoroethyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide
CID 167017749
N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-5,5-dimethyl-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide
CID 156742102
5-bromo-1-(4-fluorophenyl)pyrazolo[4,5-b]pyridine
CID 91568292
N-[(2R)-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide
CID 154993891
N-(4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl)cyclopropanecarboxamide
CID 154983228
N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]pyridine-3-carboxamide
CID 154598155
(5R)-4-(cyclopropylmethylamino)-1-[1-(4-fluorophenyl)indazol-5-yl]-3,3-dimethyl-5-phenylpyrrolidin-2-one
CID 170105316

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(4-fluorophenyl)pyrazolo[4,5-b]pyridine;ethane;N-[(6R,7S)-5-[1-(4-fluorophenyl)pyrazolo[4,5-b]pyridin-5-yl]-4-oxo-6-phenyl-5-azaspiro[2.4]heptan-7-yl]cyclopropanecarboxamide;N-[(6R,7S)-4-oxo-6-phenyl-5-azaspiro[2.4]heptan-7-yl]cyclopropanecarboxamide?
The IUPAC name of 5-bromo-1-(4-fluorophenyl)pyrazolo[4,5-b]pyridine;ethane;N-[(6R,7S)-5-[1-(4-fluorophenyl)pyrazolo[4,5-b]pyridin-5-yl]-4-oxo-6-phenyl-5-azaspiro[2.4]heptan-7-yl]cyclopropanecarboxamide;N-[(6R,7S)-4-oxo-6-phenyl-5-azaspiro[2.4]heptan-7-yl]cyclopropanecarboxamide (CID 161243489) is 5-bromo-1-(4-fluorophenyl)pyrazolo[4,5-b]pyridine;ethane;N-[(6R,7S)-5-[1-(4-fluorophenyl)pyrazolo[4,5-b]pyridin-5-yl]-4-oxo-6-phenyl-5-azaspiro[2.4]heptan-7-yl]cyclopropanecarboxamide;N-[(6R,7S)-4-oxo-6-phenyl-5-azaspiro[2.4]heptan-7-yl]cyclopropanecarboxamide.
What is the SMILES notation for 5-bromo-1-(4-fluorophenyl)pyrazolo[4,5-b]pyridine;ethane;N-[(6R,7S)-5-[1-(4-fluorophenyl)pyrazolo[4,5-b]pyridin-5-yl]-4-oxo-6-phenyl-5-azaspiro[2.4]heptan-7-yl]cyclopropanecarboxamide;N-[(6R,7S)-4-oxo-6-phenyl-5-azaspiro[2.4]heptan-7-yl]cyclopropanecarboxamide?
The canonical SMILES for 5-bromo-1-(4-fluorophenyl)pyrazolo[4,5-b]pyridine;ethane;N-[(6R,7S)-5-[1-(4-fluorophenyl)pyrazolo[4,5-b]pyridin-5-yl]-4-oxo-6-phenyl-5-azaspiro[2.4]heptan-7-yl]cyclopropanecarboxamide;N-[(6R,7S)-4-oxo-6-phenyl-5-azaspiro[2.4]heptan-7-yl]cyclopropanecarboxamide is CC.Fc1ccc(-n2ncc3nc(Br)ccc32)cc1.O=C(N[C@@H]1[C@@H](c2ccccc2)N(c2ccc3c(cnn3-c3ccc(F)cc3)n2)C(=O)C12CC2)C1CC1.O=C(N[C@@H]1[C@@H](c2ccccc2)NC(=O)C12CC2)C1CC1.
What is the InChIKey of 5-bromo-1-(4-fluorophenyl)pyrazolo[4,5-b]pyridine;ethane;N-[(6R,7S)-5-[1-(4-fluorophenyl)pyrazolo[4,5-b]pyridin-5-yl]-4-oxo-6-phenyl-5-azaspiro[2.4]heptan-7-yl]cyclopropanecarboxamide;N-[(6R,7S)-4-oxo-6-phenyl-5-azaspiro[2.4]heptan-7-yl]cyclopropanecarboxamide?
The InChIKey is VAHYLVNZUOQVBP-GQTBCEMISA-N. The full InChI is InChI=1S/C28H24FN5O2.C16H18N2O2.C12H7BrFN3.C2H6/c29-19-8-10-20(11-9-19)34-22-12-13-23(31-21(22)16-30-34)33-24(17-4-2-1-3-5-17)25(28(14-15-28)27(33)36)32-26(35)18-6-7-18;19-14(11-6-7-11)18-13-12(10-4-2-1-3-5-10)17-15(20)16(13)8-9-16;13-12-6-5-11-10(16-12)7-15-17(11)9-3-1-8(14)2-4-9;1-2/h1-5,8-13,16,18,24-25H,6-7,14-15H2,(H,32,35);1-5,11-13H,6-9H2,(H,17,20)(H,18,19);1-7H;1-2H3/t24-,25-;12-,13-;;/m11../s1.
What are the key properties of 5-bromo-1-(4-fluorophenyl)pyrazolo[4,5-b]pyridine;ethane;N-[(6R,7S)-5-[1-(4-fluorophenyl)pyrazolo[4,5-b]pyridin-5-yl]-4-oxo-6-phenyl-5-azaspiro[2.4]heptan-7-yl]cyclopropanecarboxamide;N-[(6R,7S)-4-oxo-6-phenyl-5-azaspiro[2.4]heptan-7-yl]cyclopropanecarboxamide?
5-bromo-1-(4-fluorophenyl)pyrazolo[4,5-b]pyridine;ethane;N-[(6R,7S)-5-[1-(4-fluorophenyl)pyrazolo[4,5-b]pyridin-5-yl]-4-oxo-6-phenyl-5-azaspiro[2.4]heptan-7-yl]cyclopropanecarboxamide;N-[(6R,7S)-4-oxo-6-phenyl-5-azaspiro[2.4]heptan-7-yl]cyclopropanecarboxamide has a molecular weight of 1074.04 g/mol, XLogP of 10.20, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(4-fluorophenyl)pyrazolo[4,5-b]pyridine;ethane;N-[(6R,7S)-5-[1-(4-fluorophenyl)pyrazolo[4,5-b]pyridin-5-yl]-4-oxo-6-phenyl-5-azaspiro[2.4]heptan-7-yl]cyclopropanecarboxamide;N-[(6R,7S)-4-oxo-6-phenyl-5-azaspiro[2.4]heptan-7-yl]cyclopropanecarboxamide is sourced from PubChem (CID 161243489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).