N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-[(2R)-1-hydroxypropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide

C23H18ClF4N5O3 — CID 146458745

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-[(2R)-1-hydroxypropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
SMILESC[C@H](CO)n1c(C(F)F)nc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3cncnc3)c21
InChIInChI=1S/C23H18ClF4N5O3/c1-12(10-34)33-19-17(14-8-29-11-30-9-14)6-13(7-18(19)32-21(33)20(25)26)22(35)31-15-2-4-16(5-3-15)36-23(24,27)28/h2-9,11-12,20,34H,10H2,1H3,(H,31,35)/t12-/m1/s1
InChIKeyMTFOIMMCUOJPHL-GFCCVEGCSA-N
MW523.87 g/mol
LogP5.40
Rot. Bonds8

About N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-[(2R)-1-hydroxypropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide

N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-[(2R)-1-hydroxypropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide (PubChem CID 146458745) has the molecular formula C23H18ClF4N5O3 and a molecular weight of 523.87 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-[(2R)-1-hydroxypropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-[(2R)-1-hydroxypropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
PubChem CID146458745
Molecular FormulaC23H18ClF4N5O3
Molecular Weight523.87 g/mol
Exact Mass523.10
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-[(2R)-1-hydroxypropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
SMILESC[C@H](CO)n1c(C(F)F)nc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3cncnc3)c21
InChIInChI=1S/C23H18ClF4N5O3/c1-12(10-34)33-19-17(14-8-29-11-30-9-14)6-13(7-18(19)32-21(33)20(25)26)22(35)31-15-2-4-16(5-3-15)36-23(24,27)28/h2-9,11-12,20,34H,10H2,1H3,(H,31,35)/t12-/m1/s1
InChIKeyMTFOIMMCUOJPHL-GFCCVEGCSA-N
XLogP5.40
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.87
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hydroxyethyl)-3-[8-(4-methoxyanilino)imidazo[1,2-a]pyrazin-3-yl]benzamide
CID 46240955
N-(2,6-dimethylphenyl)-4-[[9-methyl-6-[4-(trifluoromethoxy)phenyl]purin-2-yl]amino]benzamide
CID 118706741
8-[4-(Difluoromethoxy)phenyl]-6-(3-methylbenzimidazol-5-yl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one
CID 156805212
8-[4-(Difluoromethoxy)phenyl]-2-ethoxy-6-(3-methylbenzimidazol-5-yl)pyrido[2,3-d]pyrimidin-7-one
CID 156805244
(R)-N-(4-(Chlorodifluoromethoxy)phenyl)-4-(3-hydroxypyrrolidin-1-yl)-3-(pyrimidin-5-yl)benzamide
CID 89908235
N-[4-[chloro(difluoro)methoxy]phenyl]-4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(2-methylpyrimidin-5-yl)benzamide
CID 89908320
4-((3S,4S)-3-Amino-4-hydroxypyrrolidin-1-yl)-N-(4-(chlorodifluoromethoxy)phenyl)-3-(pyrimidin-5-yl)benzamide
CID 118195201
N-(4-(Chlorodifluoromethoxy)phenyl)-4-((3S,4S)-3,4-dihydroxypyrrolidin-1-yl)-3-(pyrimidin-5-yl)benzamide
CID 118195281
US10889571, Example 40
CID 146458583
US10889571, Example 33
CID 146458585
US10889571, Example 2
CID 146458588
US10889571, Example 30
CID 146458612

Frequently Asked Questions

What is the IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-[(2R)-1-hydroxypropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-[(2R)-1-hydroxypropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide (CID 146458745) is N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-[(2R)-1-hydroxypropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-[(2R)-1-hydroxypropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-[(2R)-1-hydroxypropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide is C[C@H](CO)n1c(C(F)F)nc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3cncnc3)c21.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-[(2R)-1-hydroxypropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?
The InChIKey is MTFOIMMCUOJPHL-GFCCVEGCSA-N. The full InChI is InChI=1S/C23H18ClF4N5O3/c1-12(10-34)33-19-17(14-8-29-11-30-9-14)6-13(7-18(19)32-21(33)20(25)26)22(35)31-15-2-4-16(5-3-15)36-23(24,27)28/h2-9,11-12,20,34H,10H2,1H3,(H,31,35)/t12-/m1/s1.
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-[(2R)-1-hydroxypropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-[(2R)-1-hydroxypropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide has a molecular weight of 523.87 g/mol, XLogP of 5.40, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-[(2R)-1-hydroxypropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide is sourced from PubChem (CID 146458745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).