N-[(3S)-6-fluoro-8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-[(6-fluoro-2-pyridinyl)methyl]pyrazole-1-carboxamide

C26H25F2N5O3 — CID 165161887

IUPACN-[(3S)-6-fluoro-8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-[(6-fluoro-2-pyridinyl)methyl]pyrazole-1-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)n2cc(Cc3cccc(F)n3)cn2)CCc2c(F)cc(C#CC(C)(C)O)cc21
InChIInChI=1S/C26H25F2N5O3/c1-26(2,36)10-9-16-12-20(27)19-7-8-21(24(34)32(3)22(19)13-16)31-25(35)33-15-17(14-29-33)11-18-5-4-6-23(28)30-18/h4-6,12-15,21,36H,7-8,11H2,1-3H3,(H,31,35)/t21-/m0/s1
InChIKeyXCKXDYCFUIOKJS-NRFANRHFSA-N
MW493.51 g/mol
LogP2.81
Rot. Bonds3

About N-[(3S)-6-fluoro-8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-[(6-fluoro-2-pyridinyl)methyl]pyrazole-1-carboxamide

N-[(3S)-6-fluoro-8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-[(6-fluoro-2-pyridinyl)methyl]pyrazole-1-carboxamide (PubChem CID 165161887) has the molecular formula C26H25F2N5O3 and a molecular weight of 493.51 g/mol. Its IUPAC name is N-[(3S)-6-fluoro-8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-[(6-fluoro-2-pyridinyl)methyl]pyrazole-1-carboxamide.

Molecular Properties

Compound NameN-[(3S)-6-fluoro-8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-[(6-fluoro-2-pyridinyl)methyl]pyrazole-1-carboxamide
PubChem CID165161887
Molecular FormulaC26H25F2N5O3
Molecular Weight493.51 g/mol
Exact Mass493.19
IUPAC NameN-[(3S)-6-fluoro-8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-[(6-fluoro-2-pyridinyl)methyl]pyrazole-1-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)n2cc(Cc3cccc(F)n3)cn2)CCc2c(F)cc(C#CC(C)(C)O)cc21
InChIInChI=1S/C26H25F2N5O3/c1-26(2,36)10-9-16-12-20(27)19-7-8-21(24(34)32(3)22(19)13-16)31-25(35)33-15-17(14-29-33)11-18-5-4-6-23(28)30-18/h4-6,12-15,21,36H,7-8,11H2,1-3H3,(H,31,35)/t21-/m0/s1
InChIKeyXCKXDYCFUIOKJS-NRFANRHFSA-N
XLogP2.81
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.51
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(3S)-6-fluoro-8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-[(6-fluoro-2-pyridinyl)methyl]pyrazole-1-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-6-fluoro-8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-[(6-fluoro-2-pyridinyl)methyl]pyrazole-1-carboxamide?
The IUPAC name of N-[(3S)-6-fluoro-8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-[(6-fluoro-2-pyridinyl)methyl]pyrazole-1-carboxamide (CID 165161887) is N-[(3S)-6-fluoro-8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-[(6-fluoro-2-pyridinyl)methyl]pyrazole-1-carboxamide.
What is the SMILES notation for N-[(3S)-6-fluoro-8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-[(6-fluoro-2-pyridinyl)methyl]pyrazole-1-carboxamide?
The canonical SMILES for N-[(3S)-6-fluoro-8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-[(6-fluoro-2-pyridinyl)methyl]pyrazole-1-carboxamide is CN1C(=O)[C@@H](NC(=O)n2cc(Cc3cccc(F)n3)cn2)CCc2c(F)cc(C#CC(C)(C)O)cc21.
What is the InChIKey of N-[(3S)-6-fluoro-8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-[(6-fluoro-2-pyridinyl)methyl]pyrazole-1-carboxamide?
The InChIKey is XCKXDYCFUIOKJS-NRFANRHFSA-N. The full InChI is InChI=1S/C26H25F2N5O3/c1-26(2,36)10-9-16-12-20(27)19-7-8-21(24(34)32(3)22(19)13-16)31-25(35)33-15-17(14-29-33)11-18-5-4-6-23(28)30-18/h4-6,12-15,21,36H,7-8,11H2,1-3H3,(H,31,35)/t21-/m0/s1.
What are the key properties of N-[(3S)-6-fluoro-8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-[(6-fluoro-2-pyridinyl)methyl]pyrazole-1-carboxamide?
N-[(3S)-6-fluoro-8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-[(6-fluoro-2-pyridinyl)methyl]pyrazole-1-carboxamide has a molecular weight of 493.51 g/mol, XLogP of 2.81, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-6-fluoro-8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-[(6-fluoro-2-pyridinyl)methyl]pyrazole-1-carboxamide is sourced from PubChem (CID 165161887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).