2-(bromomethyl)-5-fluoropyridine;4-fluoro-1-[(5-fluoro-2-pyridinyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide;4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-pyrazole-5-carboxamide;(5-fluoro-2-pyridinyl)methanol

C46H41BrF5N11O7 — CID 160675825

IUPAC2-(bromomethyl)-5-fluoropyridine;4-fluoro-1-[(5-fluoro-2-pyridinyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide;4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-pyrazole-5-carboxamide;(5-fluoro-2-pyridinyl)methanol
SMILESCN1C(=O)[C@@H](NC(=O)c2[nH]ncc2F)COc2ccccc21.CN1C(=O)[C@@H](NC(=O)c2nn(Cc3ccc(F)cn3)cc2F)COc2ccccc21.Fc1ccc(CBr)nc1.OCc1ccc(F)cn1
InChIInChI=1S/C20H17F2N5O3.C14H13FN4O3.C6H5BrFN.C6H6FNO/c1-26-16-4-2-3-5-17(16)30-11-15(20(26)29)24-19(28)18-14(22)10-27(25-18)9-13-7-6-12(21)8-23-13;1-19-10-4-2-3-5-11(10)22-7-9(14(19)21)17-13(20)12-8(15)6-16-18-12;7-3-6-2-1-5(8)4-9-6;7-5-1-2-6(4-9)8-3-5/h2-8,10,15H,9,11H2,1H3,(H,24,28);2-6,9H,7H2,1H3,(H,16,18)(H,17,20);1-2,4H,3H2;1-3,9H,4H2/t15-;9-;;/m00../s1
InChIKeyRNMZGSNKMIFJMW-QTAZYKHPSA-N
MW1034.80 g/mol
LogP5.29
Rot. Bonds8

About 2-(bromomethyl)-5-fluoropyridine;4-fluoro-1-[(5-fluoro-2-pyridinyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide;4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-pyrazole-5-carboxamide;(5-fluoro-2-pyridinyl)methanol

2-(bromomethyl)-5-fluoropyridine;4-fluoro-1-[(5-fluoro-2-pyridinyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide;4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-pyrazole-5-carboxamide;(5-fluoro-2-pyridinyl)methanol (PubChem CID 160675825) has the molecular formula C46H41BrF5N11O7 and a molecular weight of 1034.80 g/mol. Its IUPAC name is 2-(bromomethyl)-5-fluoropyridine;4-fluoro-1-[(5-fluoro-2-pyridinyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide;4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-pyrazole-5-carboxamide;(5-fluoro-2-pyridinyl)methanol.

Molecular Properties

Compound Name2-(bromomethyl)-5-fluoropyridine;4-fluoro-1-[(5-fluoro-2-pyridinyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide;4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-pyrazole-5-carboxamide;(5-fluoro-2-pyridinyl)methanol
PubChem CID160675825
Molecular FormulaC46H41BrF5N11O7
Molecular Weight1034.80 g/mol
Exact Mass1033.23
IUPAC Name2-(bromomethyl)-5-fluoropyridine;4-fluoro-1-[(5-fluoro-2-pyridinyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide;4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-pyrazole-5-carboxamide;(5-fluoro-2-pyridinyl)methanol
SMILESCN1C(=O)[C@@H](NC(=O)c2[nH]ncc2F)COc2ccccc21.CN1C(=O)[C@@H](NC(=O)c2nn(Cc3ccc(F)cn3)cc2F)COc2ccccc21.Fc1ccc(CBr)nc1.OCc1ccc(F)cn1
InChIInChI=1S/C20H17F2N5O3.C14H13FN4O3.C6H5BrFN.C6H6FNO/c1-26-16-4-2-3-5-17(16)30-11-15(20(26)29)24-19(28)18-14(22)10-27(25-18)9-13-7-6-12(21)8-23-13;1-19-10-4-2-3-5-11(10)22-7-9(14(19)21)17-13(20)12-8(15)6-16-18-12;7-3-6-2-1-5(8)4-9-6;7-5-1-2-6(4-9)8-3-5/h2-8,10,15H,9,11H2,1H3,(H,24,28);2-6,9H,7H2,1H3,(H,16,18)(H,17,20);1-2,4H,3H2;1-3,9H,4H2/t15-;9-;;/m00../s1
InChIKeyRNMZGSNKMIFJMW-QTAZYKHPSA-N
XLogP5.29
TPSA222.68 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001034.80
LogP ≤ 55.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-(bromomethyl)-5-fluoropyridine;4-fluoro-1-[(5-fluoro-2-pyridinyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide;4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-pyrazole-5-carboxamide;(5-fluoro-2-pyridinyl)methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-6-(trifluoromethyl)imidazo[1,5-a]pyridine-3-carboxamide
CID 140764830
5-[(4-fluorophenyl)methyl]-N-[(2R,5S)-3-[[(3S)-3-[[4-fluoro-1-(pyrimidin-2-ylmethyl)pyrazole-3-carbonyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]-7-methyl-6-oxo-7,9,12-triazatricyclo[6.4.0.02,4]dodeca-1(12),3,8,10-tetraen-5-yl]-1,3,4-oxadiazole-2-carboxamide
CID 130340544
N-[(3R)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(4-methylphenyl)methyl]imidazole-4-carboxamide
CID 139444655
N-[(3S)-7-ethynyl-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-4-fluoro-1-[(4-methylphenyl)methyl]pyrazole-3-carboxamide
CID 170034759
N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-5-(trifluoromethyl)triazolo[1,5-a]pyridine-3-carboxamide
CID 140764657
5-fluoro-1-[(4-fluorophenyl)methyl]-N-(5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)pyrazole-3-carboxamide
CID 130299292
7-(2,6-difluorophenyl)-6-ethyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrrolo[2,3-d]pyrimidine-2-carboxamide
CID 145225691
2-chloro-N-[(3R)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]acetamide
CID 146094463
1-[(3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide
CID 118557523
N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(4-methylphenyl)methyl]triazole-4-carboxamide
CID 118557524
1-benzyl-4-[2-[(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)amino]ethyl]pyrazole-3-carboxylic acid
CID 135309023
(3S)-3-[[[4-fluoro-1-(pyridin-2-ylmethyl)pyrazol-3-yl]-hydroxymethyl]amino]-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one
CID 155175342

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-5-fluoropyridine;4-fluoro-1-[(5-fluoro-2-pyridinyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide;4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-pyrazole-5-carboxamide;(5-fluoro-2-pyridinyl)methanol?
The IUPAC name of 2-(bromomethyl)-5-fluoropyridine;4-fluoro-1-[(5-fluoro-2-pyridinyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide;4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-pyrazole-5-carboxamide;(5-fluoro-2-pyridinyl)methanol (CID 160675825) is 2-(bromomethyl)-5-fluoropyridine;4-fluoro-1-[(5-fluoro-2-pyridinyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide;4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-pyrazole-5-carboxamide;(5-fluoro-2-pyridinyl)methanol.
What is the SMILES notation for 2-(bromomethyl)-5-fluoropyridine;4-fluoro-1-[(5-fluoro-2-pyridinyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide;4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-pyrazole-5-carboxamide;(5-fluoro-2-pyridinyl)methanol?
The canonical SMILES for 2-(bromomethyl)-5-fluoropyridine;4-fluoro-1-[(5-fluoro-2-pyridinyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide;4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-pyrazole-5-carboxamide;(5-fluoro-2-pyridinyl)methanol is CN1C(=O)[C@@H](NC(=O)c2[nH]ncc2F)COc2ccccc21.CN1C(=O)[C@@H](NC(=O)c2nn(Cc3ccc(F)cn3)cc2F)COc2ccccc21.Fc1ccc(CBr)nc1.OCc1ccc(F)cn1.
What is the InChIKey of 2-(bromomethyl)-5-fluoropyridine;4-fluoro-1-[(5-fluoro-2-pyridinyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide;4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-pyrazole-5-carboxamide;(5-fluoro-2-pyridinyl)methanol?
The InChIKey is RNMZGSNKMIFJMW-QTAZYKHPSA-N. The full InChI is InChI=1S/C20H17F2N5O3.C14H13FN4O3.C6H5BrFN.C6H6FNO/c1-26-16-4-2-3-5-17(16)30-11-15(20(26)29)24-19(28)18-14(22)10-27(25-18)9-13-7-6-12(21)8-23-13;1-19-10-4-2-3-5-11(10)22-7-9(14(19)21)17-13(20)12-8(15)6-16-18-12;7-3-6-2-1-5(8)4-9-6;7-5-1-2-6(4-9)8-3-5/h2-8,10,15H,9,11H2,1H3,(H,24,28);2-6,9H,7H2,1H3,(H,16,18)(H,17,20);1-2,4H,3H2;1-3,9H,4H2/t15-;9-;;/m00../s1.
What are the key properties of 2-(bromomethyl)-5-fluoropyridine;4-fluoro-1-[(5-fluoro-2-pyridinyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide;4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-pyrazole-5-carboxamide;(5-fluoro-2-pyridinyl)methanol?
2-(bromomethyl)-5-fluoropyridine;4-fluoro-1-[(5-fluoro-2-pyridinyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide;4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-pyrazole-5-carboxamide;(5-fluoro-2-pyridinyl)methanol has a molecular weight of 1034.80 g/mol, XLogP of 5.29, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-5-fluoropyridine;4-fluoro-1-[(5-fluoro-2-pyridinyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide;4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-pyrazole-5-carboxamide;(5-fluoro-2-pyridinyl)methanol is sourced from PubChem (CID 160675825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).