N-[4-[chloro(difluoro)methoxy]phenyl]-1-ethyl-2-(hydroxymethyl)-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide

C21H18ClF2N5O3 — CID 146507922

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-1-ethyl-2-(hydroxymethyl)-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide
SMILESCCn1c(CO)nc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3ccn[nH]3)c21
InChIInChI=1S/C21H18ClF2N5O3/c1-2-29-18(11-30)27-17-10-12(9-15(19(17)29)16-7-8-25-28-16)20(31)26-13-3-5-14(6-4-13)32-21(22,23)24/h3-10,30H,2,11H2,1H3,(H,25,28)(H,26,31)
InChIKeyYCMTUADMXXSIJW-UHFFFAOYSA-N
MW461.86 g/mol
LogP4.36
Rot. Bonds7

About N-[4-[chloro(difluoro)methoxy]phenyl]-1-ethyl-2-(hydroxymethyl)-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide

N-[4-[chloro(difluoro)methoxy]phenyl]-1-ethyl-2-(hydroxymethyl)-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide (PubChem CID 146507922) has the molecular formula C21H18ClF2N5O3 and a molecular weight of 461.86 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-1-ethyl-2-(hydroxymethyl)-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-1-ethyl-2-(hydroxymethyl)-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide
PubChem CID146507922
Molecular FormulaC21H18ClF2N5O3
Molecular Weight461.86 g/mol
Exact Mass461.11
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-1-ethyl-2-(hydroxymethyl)-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide
SMILESCCn1c(CO)nc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3ccn[nH]3)c21
InChIInChI=1S/C21H18ClF2N5O3/c1-2-29-18(11-30)27-17-10-12(9-15(19(17)29)16-7-8-25-28-16)20(31)26-13-3-5-14(6-4-13)32-21(22,23)24/h3-10,30H,2,11H2,1H3,(H,25,28)(H,26,31)
InChIKeyYCMTUADMXXSIJW-UHFFFAOYSA-N
XLogP4.36
TPSA105.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.86
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[4-[chloro(difluoro)methoxy]phenyl]-1-ethyl-2-(hydroxymethyl)-7-(1H-pyrazol-5-yl)benzimidazole-5-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-[4-[chloro(difluoro)methoxy]phenyl]-1-ethyl-2-(hydroxymethyl)-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-1-ethyl-2-(hydroxymethyl)-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide (CID 146507922) is N-[4-[chloro(difluoro)methoxy]phenyl]-1-ethyl-2-(hydroxymethyl)-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-1-ethyl-2-(hydroxymethyl)-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-1-ethyl-2-(hydroxymethyl)-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide is CCn1c(CO)nc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3ccn[nH]3)c21.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-1-ethyl-2-(hydroxymethyl)-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide?
The InChIKey is YCMTUADMXXSIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF2N5O3/c1-2-29-18(11-30)27-17-10-12(9-15(19(17)29)16-7-8-25-28-16)20(31)26-13-3-5-14(6-4-13)32-21(22,23)24/h3-10,30H,2,11H2,1H3,(H,25,28)(H,26,31).
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-1-ethyl-2-(hydroxymethyl)-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-1-ethyl-2-(hydroxymethyl)-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide has a molecular weight of 461.86 g/mol, XLogP of 4.36, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[chloro(difluoro)methoxy]phenyl]-1-ethyl-2-(hydroxymethyl)-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide is sourced from PubChem (CID 146507922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).