1-[(3-cyanophenyl)methyl]-N-[(3R,5S)-7,9-difluoro-2-oxo-5-prop-2-ynyl-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-4-fluoropyrazole-3-carboxamide

C25H18F3N5O2 — CID 147001620

IUPAC1-[(3-cyanophenyl)methyl]-N-[(3R,5S)-7,9-difluoro-2-oxo-5-prop-2-ynyl-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-4-fluoropyrazole-3-carboxamide
SMILESC#CC[C@H]1C[C@@H](NC(=O)c2nn(Cc3cccc(C#N)c3)cc2F)C(=O)Nc2c(F)cc(F)cc21
InChIInChI=1S/C25H18F3N5O2/c1-2-4-16-8-21(24(34)31-22-18(16)9-17(26)10-19(22)27)30-25(35)23-20(28)13-33(32-23)12-15-6-3-5-14(7-15)11-29/h1,3,5-7,9-10,13,16,21H,4,8,12H2,(H,30,35)(H,31,34)/t16-,21+/m0/s1
InChIKeyASDGNCFZVAUOSF-HRAATJIYSA-N
MW477.45 g/mol
LogP3.47
Rot. Bonds5

About 1-[(3-cyanophenyl)methyl]-N-[(3R,5S)-7,9-difluoro-2-oxo-5-prop-2-ynyl-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-4-fluoropyrazole-3-carboxamide

1-[(3-cyanophenyl)methyl]-N-[(3R,5S)-7,9-difluoro-2-oxo-5-prop-2-ynyl-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-4-fluoropyrazole-3-carboxamide (PubChem CID 147001620) has the molecular formula C25H18F3N5O2 and a molecular weight of 477.45 g/mol. Its IUPAC name is 1-[(3-cyanophenyl)methyl]-N-[(3R,5S)-7,9-difluoro-2-oxo-5-prop-2-ynyl-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-4-fluoropyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(3-cyanophenyl)methyl]-N-[(3R,5S)-7,9-difluoro-2-oxo-5-prop-2-ynyl-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-4-fluoropyrazole-3-carboxamide
PubChem CID147001620
Molecular FormulaC25H18F3N5O2
Molecular Weight477.45 g/mol
Exact Mass477.14
IUPAC Name1-[(3-cyanophenyl)methyl]-N-[(3R,5S)-7,9-difluoro-2-oxo-5-prop-2-ynyl-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-4-fluoropyrazole-3-carboxamide
SMILESC#CC[C@H]1C[C@@H](NC(=O)c2nn(Cc3cccc(C#N)c3)cc2F)C(=O)Nc2c(F)cc(F)cc21
InChIInChI=1S/C25H18F3N5O2/c1-2-4-16-8-21(24(34)31-22-18(16)9-17(26)10-19(22)27)30-25(35)23-20(28)13-33(32-23)12-15-6-3-5-14(7-15)11-29/h1,3,5-7,9-10,13,16,21H,4,8,12H2,(H,30,35)(H,31,34)/t16-,21+/m0/s1
InChIKeyASDGNCFZVAUOSF-HRAATJIYSA-N
XLogP3.47
TPSA99.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.45
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(1aS)-5,7-difluoro-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-1-[(3-cyanophenyl)methyl]-4-fluoropyrazole-3-carboxamide
CID 130317489
1-[(3-cyanophenyl)methyl]-N-[(3R,4S)-4-ethynyl-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-4-fluoropyrazole-3-carboxamide
CID 130340588
1-[(3-cyanophenyl)methyl]-N-[(3R,4R)-7,9-difluoro-4-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-4-fluoropyrazole-3-carboxamide
CID 130317161
1-[(3-cyanophenyl)methyl]-N-[(2R,5S)-9,11-difluoro-6-oxo-5-tricyclo[6.4.0.02,4]dodeca-1(8),9,11-trienyl]-4-fluoropyrazole-3-carboxamide
CID 159022760
7-amino-9-methyl-6,7-dihydro-5H-pyrido[2,3-b]azepin-8-one;1-[(3-cyanophenyl)methyl]-4-fluoro-N-[(7S)-9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]pyrazole-3-carboxamide;1-[(3-cyanophenyl)methyl]-4-fluoro-N-[(7R)-9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]pyrazole-3-carboxamide;1-[(3-cyanophenyl)methyl]-4-fluoro-N-(9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl)pyrazole-3-carboxamide;1-[(3-cyanophenyl)methyl]-4-fluoropyrazole-3-carboxylic acid;methane
CID 157093822
N-[(2S,8bR)-5,7-difluoro-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-5-[(3-cyanophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide
CID 134266384
1-benzyl-N-[(3R,5S)-7,9-difluoro-5-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]triazole-4-carboxamide
CID 130317465
(5R)-7,9-difluoro-5-prop-2-ynyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 130317445
1-benzyl-4-fluoro-N-[(5S)-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]pyrazole-3-carboxamide
CID 130317358
3-[[4-bromo-3-(4-fluorophenyl)pyrazol-1-yl]methyl]benzonitrile
CID 67074192
N-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-5-fluoro-1H-indazole-3-carboxamide
CID 71259814
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

Frequently Asked Questions

What is the IUPAC name of 1-[(3-cyanophenyl)methyl]-N-[(3R,5S)-7,9-difluoro-2-oxo-5-prop-2-ynyl-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-4-fluoropyrazole-3-carboxamide?
The IUPAC name of 1-[(3-cyanophenyl)methyl]-N-[(3R,5S)-7,9-difluoro-2-oxo-5-prop-2-ynyl-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-4-fluoropyrazole-3-carboxamide (CID 147001620) is 1-[(3-cyanophenyl)methyl]-N-[(3R,5S)-7,9-difluoro-2-oxo-5-prop-2-ynyl-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-4-fluoropyrazole-3-carboxamide.
What is the SMILES notation for 1-[(3-cyanophenyl)methyl]-N-[(3R,5S)-7,9-difluoro-2-oxo-5-prop-2-ynyl-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-4-fluoropyrazole-3-carboxamide?
The canonical SMILES for 1-[(3-cyanophenyl)methyl]-N-[(3R,5S)-7,9-difluoro-2-oxo-5-prop-2-ynyl-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-4-fluoropyrazole-3-carboxamide is C#CC[C@H]1C[C@@H](NC(=O)c2nn(Cc3cccc(C#N)c3)cc2F)C(=O)Nc2c(F)cc(F)cc21.
What is the InChIKey of 1-[(3-cyanophenyl)methyl]-N-[(3R,5S)-7,9-difluoro-2-oxo-5-prop-2-ynyl-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-4-fluoropyrazole-3-carboxamide?
The InChIKey is ASDGNCFZVAUOSF-HRAATJIYSA-N. The full InChI is InChI=1S/C25H18F3N5O2/c1-2-4-16-8-21(24(34)31-22-18(16)9-17(26)10-19(22)27)30-25(35)23-20(28)13-33(32-23)12-15-6-3-5-14(7-15)11-29/h1,3,5-7,9-10,13,16,21H,4,8,12H2,(H,30,35)(H,31,34)/t16-,21+/m0/s1.
What are the key properties of 1-[(3-cyanophenyl)methyl]-N-[(3R,5S)-7,9-difluoro-2-oxo-5-prop-2-ynyl-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-4-fluoropyrazole-3-carboxamide?
1-[(3-cyanophenyl)methyl]-N-[(3R,5S)-7,9-difluoro-2-oxo-5-prop-2-ynyl-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-4-fluoropyrazole-3-carboxamide has a molecular weight of 477.45 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-cyanophenyl)methyl]-N-[(3R,5S)-7,9-difluoro-2-oxo-5-prop-2-ynyl-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-4-fluoropyrazole-3-carboxamide is sourced from PubChem (CID 147001620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).