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'}

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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).