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

C21H18ClF2N5O3 — CID 146507862

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-1-ethyl-2-methoxy-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide
SMILESCCn1c(OC)nc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3ccn[nH]3)c21
InChIInChI=1S/C21H18ClF2N5O3/c1-3-29-18-15(16-8-9-25-28-16)10-12(11-17(18)27-20(29)31-2)19(30)26-13-4-6-14(7-5-13)32-21(22,23)24/h4-11H,3H2,1-2H3,(H,25,28)(H,26,30)
InChIKeyNSTRBEVJQFNPQT-UHFFFAOYSA-N
MW461.86 g/mol
LogP4.88
Rot. Bonds7

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

N-[4-[chloro(difluoro)methoxy]phenyl]-1-ethyl-2-methoxy-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide (PubChem CID 146507862) 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-methoxy-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-1-ethyl-2-methoxy-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide
PubChem CID146507862
Molecular FormulaC21H18ClF2N5O3
Molecular Weight461.86 g/mol
Exact Mass461.11
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-1-ethyl-2-methoxy-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide
SMILESCCn1c(OC)nc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3ccn[nH]3)c21
InChIInChI=1S/C21H18ClF2N5O3/c1-3-29-18-15(16-8-9-25-28-16)10-12(11-17(18)27-20(29)31-2)19(30)26-13-4-6-14(7-5-13)32-21(22,23)24/h4-11H,3H2,1-2H3,(H,25,28)(H,26,30)
InChIKeyNSTRBEVJQFNPQT-UHFFFAOYSA-N
XLogP4.88
TPSA94.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.86
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-1-ethyl-2-methoxy-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-1-ethyl-2-methoxy-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide (CID 146507862) is N-[4-[chloro(difluoro)methoxy]phenyl]-1-ethyl-2-methoxy-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-1-ethyl-2-methoxy-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-1-ethyl-2-methoxy-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide is CCn1c(OC)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-methoxy-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide?
The InChIKey is NSTRBEVJQFNPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF2N5O3/c1-3-29-18-15(16-8-9-25-28-16)10-12(11-17(18)27-20(29)31-2)19(30)26-13-4-6-14(7-5-13)32-21(22,23)24/h4-11H,3H2,1-2H3,(H,25,28)(H,26,30).
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-1-ethyl-2-methoxy-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-1-ethyl-2-methoxy-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide has a molecular weight of 461.86 g/mol, XLogP of 4.88, 7 rotatable bonds, 2 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-methoxy-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide is sourced from PubChem (CID 146507862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).