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

C21H18ClF2N5O3 — CID 146507903

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R)-1-hydroxypropan-2-yl]-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide
SMILESC[C@H](CO)n1cnc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3ccn[nH]3)c21
InChIInChI=1S/C21H18ClF2N5O3/c1-12(10-30)29-11-25-18-9-13(8-16(19(18)29)17-6-7-26-28-17)20(31)27-14-2-4-15(5-3-14)32-21(22,23)24/h2-9,11-12,30H,10H2,1H3,(H,26,28)(H,27,31)/t12-/m1/s1
InChIKeyTUKCOCCMXNPSGU-GFCCVEGCSA-N
MW461.86 g/mol
LogP4.40
Rot. Bonds7

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

N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R)-1-hydroxypropan-2-yl]-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide (PubChem CID 146507903) 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-[(2R)-1-hydroxypropan-2-yl]-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R)-1-hydroxypropan-2-yl]-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide
PubChem CID146507903
Molecular FormulaC21H18ClF2N5O3
Molecular Weight461.86 g/mol
Exact Mass461.11
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R)-1-hydroxypropan-2-yl]-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide
SMILESC[C@H](CO)n1cnc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3ccn[nH]3)c21
InChIInChI=1S/C21H18ClF2N5O3/c1-12(10-30)29-11-25-18-9-13(8-16(19(18)29)17-6-7-26-28-17)20(31)27-14-2-4-15(5-3-14)32-21(22,23)24/h2-9,11-12,30H,10H2,1H3,(H,26,28)(H,27,31)/t12-/m1/s1
InChIKeyTUKCOCCMXNPSGU-GFCCVEGCSA-N
XLogP4.40
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 ≤ 54.40
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-[(2R)-1-hydroxypropan-2-yl]-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R)-1-hydroxypropan-2-yl]-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide (CID 146507903) is N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R)-1-hydroxypropan-2-yl]-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R)-1-hydroxypropan-2-yl]-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R)-1-hydroxypropan-2-yl]-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide is C[C@H](CO)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-[(2R)-1-hydroxypropan-2-yl]-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide?
The InChIKey is TUKCOCCMXNPSGU-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H18ClF2N5O3/c1-12(10-30)29-11-25-18-9-13(8-16(19(18)29)17-6-7-26-28-17)20(31)27-14-2-4-15(5-3-14)32-21(22,23)24/h2-9,11-12,30H,10H2,1H3,(H,26,28)(H,27,31)/t12-/m1/s1.
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R)-1-hydroxypropan-2-yl]-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R)-1-hydroxypropan-2-yl]-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide has a molecular weight of 461.86 g/mol, XLogP of 4.40, 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-[(2R)-1-hydroxypropan-2-yl]-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide is sourced from PubChem (CID 146507903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).