N-[4-[chloro(difluoro)methoxy]phenyl]-7-(2-methylpyrazol-3-yl)-1-propan-2-ylbenzimidazole-5-carboxamide

C22H20ClF2N5O2 — CID 146507858

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-7-(2-methylpyrazol-3-yl)-1-propan-2-ylbenzimidazole-5-carboxamide
SMILESCC(C)n1cnc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3ccnn3C)c21
InChIInChI=1S/C22H20ClF2N5O2/c1-13(2)30-12-26-18-11-14(10-17(20(18)30)19-8-9-27-29(19)3)21(31)28-15-4-6-16(7-5-15)32-22(23,24)25/h4-13H,1-3H3,(H,28,31)
InChIKeyJSRQXRDCECTONI-UHFFFAOYSA-N
MW459.88 g/mol
LogP5.44
Rot. Bonds6

About N-[4-[chloro(difluoro)methoxy]phenyl]-7-(2-methylpyrazol-3-yl)-1-propan-2-ylbenzimidazole-5-carboxamide

N-[4-[chloro(difluoro)methoxy]phenyl]-7-(2-methylpyrazol-3-yl)-1-propan-2-ylbenzimidazole-5-carboxamide (PubChem CID 146507858) has the molecular formula C22H20ClF2N5O2 and a molecular weight of 459.88 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-7-(2-methylpyrazol-3-yl)-1-propan-2-ylbenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-7-(2-methylpyrazol-3-yl)-1-propan-2-ylbenzimidazole-5-carboxamide
PubChem CID146507858
Molecular FormulaC22H20ClF2N5O2
Molecular Weight459.88 g/mol
Exact Mass459.13
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-7-(2-methylpyrazol-3-yl)-1-propan-2-ylbenzimidazole-5-carboxamide
SMILESCC(C)n1cnc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3ccnn3C)c21
InChIInChI=1S/C22H20ClF2N5O2/c1-13(2)30-12-26-18-11-14(10-17(20(18)30)19-8-9-27-29(19)3)21(31)28-15-4-6-16(7-5-15)32-22(23,24)25/h4-13H,1-3H3,(H,28,31)
InChIKeyJSRQXRDCECTONI-UHFFFAOYSA-N
XLogP5.44
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.88
LogP ≤ 55.44
H-Bond Donors ≤ 51
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]-7-(2-methylpyrazol-3-yl)-1-propan-2-ylbenzimidazole-5-carboxamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-7-(2-methylpyrazol-3-yl)-1-propan-2-ylbenzimidazole-5-carboxamide (CID 146507858) is N-[4-[chloro(difluoro)methoxy]phenyl]-7-(2-methylpyrazol-3-yl)-1-propan-2-ylbenzimidazole-5-carboxamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-7-(2-methylpyrazol-3-yl)-1-propan-2-ylbenzimidazole-5-carboxamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-7-(2-methylpyrazol-3-yl)-1-propan-2-ylbenzimidazole-5-carboxamide is CC(C)n1cnc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3ccnn3C)c21.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-7-(2-methylpyrazol-3-yl)-1-propan-2-ylbenzimidazole-5-carboxamide?
The InChIKey is JSRQXRDCECTONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF2N5O2/c1-13(2)30-12-26-18-11-14(10-17(20(18)30)19-8-9-27-29(19)3)21(31)28-15-4-6-16(7-5-15)32-22(23,24)25/h4-13H,1-3H3,(H,28,31).
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-7-(2-methylpyrazol-3-yl)-1-propan-2-ylbenzimidazole-5-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-7-(2-methylpyrazol-3-yl)-1-propan-2-ylbenzimidazole-5-carboxamide has a molecular weight of 459.88 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[chloro(difluoro)methoxy]phenyl]-7-(2-methylpyrazol-3-yl)-1-propan-2-ylbenzimidazole-5-carboxamide is sourced from PubChem (CID 146507858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).