N-[1-[2-(2-chloro-2-fluoroacetyl)-2-[(2-oxopyrrolidin-3-yl)methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide

C21H26ClFN6O4 — CID 162739217

IUPACN-[1-[2-(2-chloro-2-fluoroacetyl)-2-[(2-oxopyrrolidin-3-yl)methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide
SMILESCC(C)CC(NC(=O)c1nc2ccccc2[nH]1)C(=O)NN(CC1CCNC1=O)C(=O)C(F)Cl
InChIInChI=1S/C21H26ClFN6O4/c1-11(2)9-15(27-20(32)17-25-13-5-3-4-6-14(13)26-17)19(31)28-29(21(33)16(22)23)10-12-7-8-24-18(12)30/h3-6,11-12,15-16H,7-10H2,1-2H3,(H,24,30)(H,25,26)(H,27,32)(H,28,31)
InChIKeyWOVHKGTXTXUOBY-UHFFFAOYSA-N
MW480.93 g/mol
LogP1.24
Rot. Bonds8

About N-[1-[2-(2-chloro-2-fluoroacetyl)-2-[(2-oxopyrrolidin-3-yl)methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide

N-[1-[2-(2-chloro-2-fluoroacetyl)-2-[(2-oxopyrrolidin-3-yl)methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide (PubChem CID 162739217) has the molecular formula C21H26ClFN6O4 and a molecular weight of 480.93 g/mol. Its IUPAC name is N-[1-[2-(2-chloro-2-fluoroacetyl)-2-[(2-oxopyrrolidin-3-yl)methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide.

Molecular Properties

Compound NameN-[1-[2-(2-chloro-2-fluoroacetyl)-2-[(2-oxopyrrolidin-3-yl)methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide
PubChem CID162739217
Molecular FormulaC21H26ClFN6O4
Molecular Weight480.93 g/mol
Exact Mass480.17
IUPAC NameN-[1-[2-(2-chloro-2-fluoroacetyl)-2-[(2-oxopyrrolidin-3-yl)methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide
SMILESCC(C)CC(NC(=O)c1nc2ccccc2[nH]1)C(=O)NN(CC1CCNC1=O)C(=O)C(F)Cl
InChIInChI=1S/C21H26ClFN6O4/c1-11(2)9-15(27-20(32)17-25-13-5-3-4-6-14(13)26-17)19(31)28-29(21(33)16(22)23)10-12-7-8-24-18(12)30/h3-6,11-12,15-16H,7-10H2,1-2H3,(H,24,30)(H,25,26)(H,27,32)(H,28,31)
InChIKeyWOVHKGTXTXUOBY-UHFFFAOYSA-N
XLogP1.24
TPSA136.29 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.93
LogP ≤ 51.24
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'}

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Related Compounds

N-[(2S)-4-methyl-1-[[(2S)-1-nitroso-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide
CID 162466359
N-[4-methyl-1-[[1-(methylideneamino)-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide
CID 166749433
N-[(2R)-1-[2-(2-chloroacetyl)-2-[[(3S)-2-oxopyrrolidin-3-yl]methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
CID 162739148
N-[1-[2-(2-fluoroacetyl)-2-[[(3S)-2-oxopyrrolidin-3-yl]methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
CID 162739125
N-[(2S)-1-[2-(2-chloroacetyl)-2-[(2-oxopyrrolidin-3-yl)methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
CID 162680131
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-[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
(2R)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[2-(1H-benzimidazol-2-yl)-2-oxoethyl]-4-methylpentanamide
CID 158424340
methyl (2S)-2-[[(2R)-2-[2-(1H-benzimidazol-2-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 158424341
4-methoxy-N-[(2S)-4-methyl-1-oxo-1-[2-[[(3S)-2-oxopyrrolidin-3-yl]methyl]-2-propanoylhydrazinyl]pentan-2-yl]-1H-indole-2-carboxamide
CID 167534112
N-[1-[[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxo-1H-pyridin-3-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide
CID 169306714
ethyl (E)-4-(1H-benzimidazole-2-carbonylamino)-5-(2-oxopyrrolidin-3-yl)pent-2-enoate
CID 20595618

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(2-chloro-2-fluoroacetyl)-2-[(2-oxopyrrolidin-3-yl)methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide?
The IUPAC name of 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) is N-[1-[2-(2-chloro-2-fluoroacetyl)-2-[(2-oxopyrrolidin-3-yl)methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide.
What is the SMILES notation for N-[1-[2-(2-chloro-2-fluoroacetyl)-2-[(2-oxopyrrolidin-3-yl)methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide?
The canonical SMILES for N-[1-[2-(2-chloro-2-fluoroacetyl)-2-[(2-oxopyrrolidin-3-yl)methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide is CC(C)CC(NC(=O)c1nc2ccccc2[nH]1)C(=O)NN(CC1CCNC1=O)C(=O)C(F)Cl.
What is the InChIKey of N-[1-[2-(2-chloro-2-fluoroacetyl)-2-[(2-oxopyrrolidin-3-yl)methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide?
The InChIKey is WOVHKGTXTXUOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClFN6O4/c1-11(2)9-15(27-20(32)17-25-13-5-3-4-6-14(13)26-17)19(31)28-29(21(33)16(22)23)10-12-7-8-24-18(12)30/h3-6,11-12,15-16H,7-10H2,1-2H3,(H,24,30)(H,25,26)(H,27,32)(H,28,31).
What are the key properties of N-[1-[2-(2-chloro-2-fluoroacetyl)-2-[(2-oxopyrrolidin-3-yl)methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide?
N-[1-[2-(2-chloro-2-fluoroacetyl)-2-[(2-oxopyrrolidin-3-yl)methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide has a molecular weight of 480.93 g/mol, XLogP of 1.24, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(2-chloro-2-fluoroacetyl)-2-[(2-oxopyrrolidin-3-yl)methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide is sourced from PubChem (CID 162739217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).