N-[1-[2-(3-amino-3-oxopropyl)-2-(2-chloro-2-fluoroacetyl)hydrazinyl]-3-(1-bicyclo[1.1.1]pentanyl)-1-oxopropan-2-yl]-1H-benzimidazole-2-carboxamide

C21H24ClFN6O4 — CID 162739055

IUPACN-[1-[2-(3-amino-3-oxopropyl)-2-(2-chloro-2-fluoroacetyl)hydrazinyl]-3-(1-bicyclo[1.1.1]pentanyl)-1-oxopropan-2-yl]-1H-benzimidazole-2-carboxamide
SMILESNC(=O)CCN(NC(=O)C(CC12CC(C1)C2)NC(=O)c1nc2ccccc2[nH]1)C(=O)C(F)Cl
InChIInChI=1S/C21H24ClFN6O4/c22-16(23)20(33)29(6-5-15(24)30)28-18(31)14(10-21-7-11(8-21)9-21)27-19(32)17-25-12-3-1-2-4-13(12)26-17/h1-4,11,14,16H,5-10H2,(H2,24,30)(H,25,26)(H,27,32)(H,28,31)
InChIKeyOKYHUCKJGQXMCW-UHFFFAOYSA-N
MW478.91 g/mol
LogP1.12
Rot. Bonds9

About N-[1-[2-(3-amino-3-oxopropyl)-2-(2-chloro-2-fluoroacetyl)hydrazinyl]-3-(1-bicyclo[1.1.1]pentanyl)-1-oxopropan-2-yl]-1H-benzimidazole-2-carboxamide

N-[1-[2-(3-amino-3-oxopropyl)-2-(2-chloro-2-fluoroacetyl)hydrazinyl]-3-(1-bicyclo[1.1.1]pentanyl)-1-oxopropan-2-yl]-1H-benzimidazole-2-carboxamide (PubChem CID 162739055) has the molecular formula C21H24ClFN6O4 and a molecular weight of 478.91 g/mol. Its IUPAC name is N-[1-[2-(3-amino-3-oxopropyl)-2-(2-chloro-2-fluoroacetyl)hydrazinyl]-3-(1-bicyclo[1.1.1]pentanyl)-1-oxopropan-2-yl]-1H-benzimidazole-2-carboxamide.

Molecular Properties

Compound NameN-[1-[2-(3-amino-3-oxopropyl)-2-(2-chloro-2-fluoroacetyl)hydrazinyl]-3-(1-bicyclo[1.1.1]pentanyl)-1-oxopropan-2-yl]-1H-benzimidazole-2-carboxamide
PubChem CID162739055
Molecular FormulaC21H24ClFN6O4
Molecular Weight478.91 g/mol
Exact Mass478.15
IUPAC NameN-[1-[2-(3-amino-3-oxopropyl)-2-(2-chloro-2-fluoroacetyl)hydrazinyl]-3-(1-bicyclo[1.1.1]pentanyl)-1-oxopropan-2-yl]-1H-benzimidazole-2-carboxamide
SMILESNC(=O)CCN(NC(=O)C(CC12CC(C1)C2)NC(=O)c1nc2ccccc2[nH]1)C(=O)C(F)Cl
InChIInChI=1S/C21H24ClFN6O4/c22-16(23)20(33)29(6-5-15(24)30)28-18(31)14(10-21-7-11(8-21)9-21)27-19(32)17-25-12-3-1-2-4-13(12)26-17/h1-4,11,14,16H,5-10H2,(H2,24,30)(H,25,26)(H,27,32)(H,28,31)
InChIKeyOKYHUCKJGQXMCW-UHFFFAOYSA-N
XLogP1.12
TPSA150.28 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.91
LogP ≤ 51.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[1-[2-(3-amino-3-oxopropyl)-2-(2-chloro-2-fluoroacetyl)hydrazinyl]-3-(1-bicyclo[1.1.1]pentanyl)-1-oxopropan-2-yl]-1H-benzimidazole-2-carboxamide 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-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-[(2R)-2-chloro-2-fluoroacetyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide;N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-[(2S)-2-chloro-2-fluoroacetyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
CID 163439758
N-[(2R)-1-[2-(3-amino-3-oxopropyl)-2-[(2S)-2-chloro-2-fluoroacetyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
CID 162739271
N-[1-[2-(2-chloro-2-fluoroacetyl)-2-[(2-oxopyrrolidin-3-yl)methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide
CID 162739217
N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-[(2S)-2-chloro-2-fluoroacetyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 162739150
3-[[(2S)-2-chloro-2-fluoroacetyl]-[[(2R)-4-methyl-2-[2-oxo-2-(1H-pyrrolo[3,2-b]pyridin-2-yl)ethyl]pentanoyl]amino]amino]propanamide
CID 163432680
(3-amino-3-oxopropyl)-[[2-(1H-benzimidazole-2-carbonylamino)-3-cyclobutylpropanoyl]-tert-butylamino]carbamic acid
CID 175450829
[(2S)-1-[2-(3-amino-3-oxopropyl)-2-[(2R)-2-chloro-2-fluoroacetyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamic acid
CID 172829366
N-[1-oxo-3-(4-phenylphenyl)-1-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]propan-2-yl]-1H-benzimidazole-2-carboxamide
CID 141497407
(3S)-3-[[(2S)-2-(1H-benzimidazole-2-carbonylamino)propanoyl]amino]-5-fluoro-4-oxopentanoic acid
CID 90983656
3-[[[(2S)-2-(benzylsulfonylmethyl)-3-cyclohexylpropanoyl]amino]-(2-chloro-2-fluoroacetyl)amino]propanamide
CID 163582564
N-[(2S)-1-[2-[(2R)-2-chloro-2-fluoroacetyl]-2-[[(3R)-2-oxopyrrolidin-3-yl]methyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]-4-fluoro-1H-indole-2-carboxamide
CID 167473260
N-hydroxy-1H-benzimidazole-2-carboxamide
CID 21114230

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(3-amino-3-oxopropyl)-2-(2-chloro-2-fluoroacetyl)hydrazinyl]-3-(1-bicyclo[1.1.1]pentanyl)-1-oxopropan-2-yl]-1H-benzimidazole-2-carboxamide?
The IUPAC name of N-[1-[2-(3-amino-3-oxopropyl)-2-(2-chloro-2-fluoroacetyl)hydrazinyl]-3-(1-bicyclo[1.1.1]pentanyl)-1-oxopropan-2-yl]-1H-benzimidazole-2-carboxamide (CID 162739055) is N-[1-[2-(3-amino-3-oxopropyl)-2-(2-chloro-2-fluoroacetyl)hydrazinyl]-3-(1-bicyclo[1.1.1]pentanyl)-1-oxopropan-2-yl]-1H-benzimidazole-2-carboxamide.
What is the SMILES notation for N-[1-[2-(3-amino-3-oxopropyl)-2-(2-chloro-2-fluoroacetyl)hydrazinyl]-3-(1-bicyclo[1.1.1]pentanyl)-1-oxopropan-2-yl]-1H-benzimidazole-2-carboxamide?
The canonical SMILES for N-[1-[2-(3-amino-3-oxopropyl)-2-(2-chloro-2-fluoroacetyl)hydrazinyl]-3-(1-bicyclo[1.1.1]pentanyl)-1-oxopropan-2-yl]-1H-benzimidazole-2-carboxamide is NC(=O)CCN(NC(=O)C(CC12CC(C1)C2)NC(=O)c1nc2ccccc2[nH]1)C(=O)C(F)Cl.
What is the InChIKey of N-[1-[2-(3-amino-3-oxopropyl)-2-(2-chloro-2-fluoroacetyl)hydrazinyl]-3-(1-bicyclo[1.1.1]pentanyl)-1-oxopropan-2-yl]-1H-benzimidazole-2-carboxamide?
The InChIKey is OKYHUCKJGQXMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN6O4/c22-16(23)20(33)29(6-5-15(24)30)28-18(31)14(10-21-7-11(8-21)9-21)27-19(32)17-25-12-3-1-2-4-13(12)26-17/h1-4,11,14,16H,5-10H2,(H2,24,30)(H,25,26)(H,27,32)(H,28,31).
What are the key properties of N-[1-[2-(3-amino-3-oxopropyl)-2-(2-chloro-2-fluoroacetyl)hydrazinyl]-3-(1-bicyclo[1.1.1]pentanyl)-1-oxopropan-2-yl]-1H-benzimidazole-2-carboxamide?
N-[1-[2-(3-amino-3-oxopropyl)-2-(2-chloro-2-fluoroacetyl)hydrazinyl]-3-(1-bicyclo[1.1.1]pentanyl)-1-oxopropan-2-yl]-1H-benzimidazole-2-carboxamide has a molecular weight of 478.91 g/mol, XLogP of 1.12, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(3-amino-3-oxopropyl)-2-(2-chloro-2-fluoroacetyl)hydrazinyl]-3-(1-bicyclo[1.1.1]pentanyl)-1-oxopropan-2-yl]-1H-benzimidazole-2-carboxamide is sourced from PubChem (CID 162739055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).