2-bromo-5-fluoropyridine;2,2-difluoro-N-[(3S)-1-[1-(5-fluoro-2-pyridinyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;methanamine

C31H28BrF4N7O2 — CID 158117699

IUPAC2-bromo-5-fluoropyridine;2,2-difluoro-N-[(3S)-1-[1-(5-fluoro-2-pyridinyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;methanamine
SMILESCC(F)(F)C(=O)N[C@H]1CC(=O)N(c2ccc3c(cnn3-c3ccc(F)cn3)c2)C1c1ccccc1.CN.Fc1ccc(Br)nc1
InChIInChI=1S/C25H20F3N5O2.C5H3BrFN.CH5N/c1-25(27,28)24(35)31-19-12-22(34)32(23(19)15-5-3-2-4-6-15)18-8-9-20-16(11-18)13-30-33(20)21-10-7-17(26)14-29-21;6-5-2-1-4(7)3-8-5;1-2/h2-11,13-14,19,23H,12H2,1H3,(H,31,35);1-3H;2H2,1H3/t19-,23?;;/m0../s1
InChIKeyFRFHRYLULNFUPZ-BKQRLNELSA-N
MW686.51 g/mol
LogP5.74
Rot. Bonds5

About 2-bromo-5-fluoropyridine;2,2-difluoro-N-[(3S)-1-[1-(5-fluoro-2-pyridinyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;methanamine

2-bromo-5-fluoropyridine;2,2-difluoro-N-[(3S)-1-[1-(5-fluoro-2-pyridinyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;methanamine (PubChem CID 158117699) has the molecular formula C31H28BrF4N7O2 and a molecular weight of 686.51 g/mol. Its IUPAC name is 2-bromo-5-fluoropyridine;2,2-difluoro-N-[(3S)-1-[1-(5-fluoro-2-pyridinyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;methanamine.

Molecular Properties

Compound Name2-bromo-5-fluoropyridine;2,2-difluoro-N-[(3S)-1-[1-(5-fluoro-2-pyridinyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;methanamine
PubChem CID158117699
Molecular FormulaC31H28BrF4N7O2
Molecular Weight686.51 g/mol
Exact Mass685.14
IUPAC Name2-bromo-5-fluoropyridine;2,2-difluoro-N-[(3S)-1-[1-(5-fluoro-2-pyridinyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;methanamine
SMILESCC(F)(F)C(=O)N[C@H]1CC(=O)N(c2ccc3c(cnn3-c3ccc(F)cn3)c2)C1c1ccccc1.CN.Fc1ccc(Br)nc1
InChIInChI=1S/C25H20F3N5O2.C5H3BrFN.CH5N/c1-25(27,28)24(35)31-19-12-22(34)32(23(19)15-5-3-2-4-6-15)18-8-9-20-16(11-18)13-30-33(20)21-10-7-17(26)14-29-21;6-5-2-1-4(7)3-8-5;1-2/h2-11,13-14,19,23H,12H2,1H3,(H,31,35);1-3H;2H2,1H3/t19-,23?;;/m0../s1
InChIKeyFRFHRYLULNFUPZ-BKQRLNELSA-N
XLogP5.74
TPSA119.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.51
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-[[1-[(3-Fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperazin-2-one
CID 10227095
1-[4-[[4-[[1-[(3-Fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperazin-1-yl]ethanone
CID 22390480
N-(1-{4-[1-(3-Fluoro-benzyl)-1H-indazol-5-ylamino]-pyrrolo[2,1-f][1,2,4]triazin-5-ylmethyl}-piperidin-4-yl)-acetamide
CID 22390556
1-[[4-[[1-[(3-Fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidine-4-carboxamide
CID 44430030
US11447465, Cmp No. T-9
CID 153298818
(1R,3S,5R)-N-(6-bromo-2-pyridinyl)-2-(2-indazol-1-ylacetyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 134147033
US9951086, Example 123
CID 118172862
1-[2-[(1R,3S,5R)-3-[(6-bromopyridin-2-yl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-[(3,3-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide
CID 118322401
1-(2-((2S,4R)-2-(6-bromopyridin-2-ylcarbamoyl)-4-fluoropyrrolidin-1-yl)-2-oxoethyl)-5-(3,3-difluoropiperidine-1-carboxamido)-1H-indazole-3-carboxamide
CID 118322433
1-(2-((2S,4R)-2-(6-bromopyridin-2-ylcarbamoyl)-4-fluoropyrrolidin-1-yl)-2-oxoethyl)-5-((5-fluoropyrimidin-2-yl)ethynyl)-1H-indazole-3-carboxamide
CID 118322887
1-(2-((2S,4R)-2-(6-bromopyridin-2-ylcarbamoyl)-4-fluoropyrrolidin-1-yl)-2-oxoethyl)-5-(pyridin-2-ylethynyl)-1H-indazole-3-carboxamide
CID 118322919
(2S,4R)-1-(2-(3-acetyl-5-((5-fluoropyrimidin-2-yl)ethynyl)-1H-indazol-1-yl)acetyl)-N-(6-bromopyridin-2-yl)-4-fluoropyrrolidine-2-carboxamide
CID 118322979

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-fluoropyridine;2,2-difluoro-N-[(3S)-1-[1-(5-fluoro-2-pyridinyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;methanamine?
The IUPAC name of 2-bromo-5-fluoropyridine;2,2-difluoro-N-[(3S)-1-[1-(5-fluoro-2-pyridinyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;methanamine (CID 158117699) is 2-bromo-5-fluoropyridine;2,2-difluoro-N-[(3S)-1-[1-(5-fluoro-2-pyridinyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;methanamine.
What is the SMILES notation for 2-bromo-5-fluoropyridine;2,2-difluoro-N-[(3S)-1-[1-(5-fluoro-2-pyridinyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;methanamine?
The canonical SMILES for 2-bromo-5-fluoropyridine;2,2-difluoro-N-[(3S)-1-[1-(5-fluoro-2-pyridinyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;methanamine is CC(F)(F)C(=O)N[C@H]1CC(=O)N(c2ccc3c(cnn3-c3ccc(F)cn3)c2)C1c1ccccc1.CN.Fc1ccc(Br)nc1.
What is the InChIKey of 2-bromo-5-fluoropyridine;2,2-difluoro-N-[(3S)-1-[1-(5-fluoro-2-pyridinyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;methanamine?
The InChIKey is FRFHRYLULNFUPZ-BKQRLNELSA-N. The full InChI is InChI=1S/C25H20F3N5O2.C5H3BrFN.CH5N/c1-25(27,28)24(35)31-19-12-22(34)32(23(19)15-5-3-2-4-6-15)18-8-9-20-16(11-18)13-30-33(20)21-10-7-17(26)14-29-21;6-5-2-1-4(7)3-8-5;1-2/h2-11,13-14,19,23H,12H2,1H3,(H,31,35);1-3H;2H2,1H3/t19-,23?;;/m0../s1.
What are the key properties of 2-bromo-5-fluoropyridine;2,2-difluoro-N-[(3S)-1-[1-(5-fluoro-2-pyridinyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;methanamine?
2-bromo-5-fluoropyridine;2,2-difluoro-N-[(3S)-1-[1-(5-fluoro-2-pyridinyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;methanamine has a molecular weight of 686.51 g/mol, XLogP of 5.74, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-fluoropyridine;2,2-difluoro-N-[(3S)-1-[1-(5-fluoro-2-pyridinyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;methanamine is sourced from PubChem (CID 158117699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).