N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2S)-3-fluorobutan-2-yl]-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide

C22H19ClF3N5O2 — CID 161448598

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2S)-3-fluorobutan-2-yl]-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide
SMILESCC(F)[C@H](C)n1cnc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3ccn[nH]3)c21
InChIInChI=1S/C22H19ClF3N5O2/c1-12(24)13(2)31-11-27-19-10-14(9-17(20(19)31)18-7-8-28-30-18)21(32)29-15-3-5-16(6-4-15)33-22(23,25)26/h3-13H,1-2H3,(H,28,30)(H,29,32)/t12?,13-/m0/s1
InChIKeyJYRPXDLQTIESDL-ABLWVSNPSA-N
MW477.87 g/mol
LogP5.77
Rot. Bonds7

About N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2S)-3-fluorobutan-2-yl]-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide

N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2S)-3-fluorobutan-2-yl]-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide (PubChem CID 161448598) has the molecular formula C22H19ClF3N5O2 and a molecular weight of 477.87 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2S)-3-fluorobutan-2-yl]-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2S)-3-fluorobutan-2-yl]-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide
PubChem CID161448598
Molecular FormulaC22H19ClF3N5O2
Molecular Weight477.87 g/mol
Exact Mass477.12
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2S)-3-fluorobutan-2-yl]-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide
SMILESCC(F)[C@H](C)n1cnc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3ccn[nH]3)c21
InChIInChI=1S/C22H19ClF3N5O2/c1-12(24)13(2)31-11-27-19-10-14(9-17(20(19)31)18-7-8-28-30-18)21(32)29-15-3-5-16(6-4-15)33-22(23,25)26/h3-13H,1-2H3,(H,28,30)(H,29,32)/t12?,13-/m0/s1
InChIKeyJYRPXDLQTIESDL-ABLWVSNPSA-N
XLogP5.77
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.87
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-propan-2-yl-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide
CID 146509065
N-[4-[chloro(difluoro)methoxy]phenyl]-1-cyclopropyl-2-(difluoromethyl)-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide
CID 146507912
N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R)-1-hydroxypropan-2-yl]-2-methoxy-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide
CID 146507867
N-[4-[chloro(difluoro)methoxy]phenyl]-7-(2-methoxypyrimidin-5-yl)-1-propan-2-ylbenzimidazole-5-carboxamide
CID 146507824
N-[4-[chloro(difluoro)methoxy]phenyl]-7-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-1-propan-2-ylbenzimidazole-5-carboxamide
CID 146458698
N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-1-propan-2-yl-7-(1H-pyrazol-5-yl)-2,3-dihydroindole-5-carboxamide
CID 156789561
N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(1S)-1-cyclopropylethyl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
CID 146508269
N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2S)-1-methoxypropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
CID 146507803
N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R)-pent-4-yn-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
CID 161448596
(3R)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-hydroxy-9-(1H-pyrazol-5-yl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide
CID 146507919
N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R)-1-cyanopropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
CID 146509062
N-[4-[chloro(difluoro)methoxy]phenyl]-6-[methyl(propyl)amino]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide
CID 134506868

Frequently Asked Questions

What is the IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2S)-3-fluorobutan-2-yl]-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2S)-3-fluorobutan-2-yl]-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide (CID 161448598) is N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2S)-3-fluorobutan-2-yl]-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2S)-3-fluorobutan-2-yl]-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2S)-3-fluorobutan-2-yl]-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide is CC(F)[C@H](C)n1cnc2cc(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-[(2S)-3-fluorobutan-2-yl]-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide?
The InChIKey is JYRPXDLQTIESDL-ABLWVSNPSA-N. The full InChI is InChI=1S/C22H19ClF3N5O2/c1-12(24)13(2)31-11-27-19-10-14(9-17(20(19)31)18-7-8-28-30-18)21(32)29-15-3-5-16(6-4-15)33-22(23,25)26/h3-13H,1-2H3,(H,28,30)(H,29,32)/t12?,13-/m0/s1.
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2S)-3-fluorobutan-2-yl]-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2S)-3-fluorobutan-2-yl]-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide has a molecular weight of 477.87 g/mol, XLogP of 5.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2S)-3-fluorobutan-2-yl]-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide is sourced from PubChem (CID 161448598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).