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

C22H20ClF2N5O3 — CID 146508284

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-1-ethyl-2-[(1R)-1-hydroxyethyl]-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide
SMILESCCn1c([C@@H](C)O)nc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3ccn[nH]3)c21
InChIInChI=1S/C22H20ClF2N5O3/c1-3-30-19-16(17-8-9-26-29-17)10-13(11-18(19)28-20(30)12(2)31)21(32)27-14-4-6-15(7-5-14)33-22(23,24)25/h4-12,31H,3H2,1-2H3,(H,26,29)(H,27,32)/t12-/m1/s1
InChIKeyZSLCDSLWMLDQSO-GFCCVEGCSA-N
MW475.88 g/mol
LogP4.92
Rot. Bonds7

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

N-[4-[chloro(difluoro)methoxy]phenyl]-1-ethyl-2-[(1R)-1-hydroxyethyl]-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide (PubChem CID 146508284) has the molecular formula C22H20ClF2N5O3 and a molecular weight of 475.88 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-1-ethyl-2-[(1R)-1-hydroxyethyl]-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-1-ethyl-2-[(1R)-1-hydroxyethyl]-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide
PubChem CID146508284
Molecular FormulaC22H20ClF2N5O3
Molecular Weight475.88 g/mol
Exact Mass475.12
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-1-ethyl-2-[(1R)-1-hydroxyethyl]-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide
SMILESCCn1c([C@@H](C)O)nc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3ccn[nH]3)c21
InChIInChI=1S/C22H20ClF2N5O3/c1-3-30-19-16(17-8-9-26-29-17)10-13(11-18(19)28-20(30)12(2)31)21(32)27-14-4-6-15(7-5-14)33-22(23,24)25/h4-12,31H,3H2,1-2H3,(H,26,29)(H,27,32)/t12-/m1/s1
InChIKeyZSLCDSLWMLDQSO-GFCCVEGCSA-N
XLogP4.92
TPSA105.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.88
LogP ≤ 54.92
H-Bond Donors ≤ 53
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-[(1R)-1-hydroxyethyl]-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-1-ethyl-2-[(1R)-1-hydroxyethyl]-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide (CID 146508284) is N-[4-[chloro(difluoro)methoxy]phenyl]-1-ethyl-2-[(1R)-1-hydroxyethyl]-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-1-ethyl-2-[(1R)-1-hydroxyethyl]-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-1-ethyl-2-[(1R)-1-hydroxyethyl]-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide is CCn1c([C@@H](C)O)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-[(1R)-1-hydroxyethyl]-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide?
The InChIKey is ZSLCDSLWMLDQSO-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H20ClF2N5O3/c1-3-30-19-16(17-8-9-26-29-17)10-13(11-18(19)28-20(30)12(2)31)21(32)27-14-4-6-15(7-5-14)33-22(23,24)25/h4-12,31H,3H2,1-2H3,(H,26,29)(H,27,32)/t12-/m1/s1.
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-1-ethyl-2-[(1R)-1-hydroxyethyl]-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-1-ethyl-2-[(1R)-1-hydroxyethyl]-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide has a molecular weight of 475.88 g/mol, XLogP of 4.92, 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-[(1R)-1-hydroxyethyl]-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide is sourced from PubChem (CID 146508284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).