N-[4-[chloro(difluoro)methoxy]phenyl]-1-cyclopropyl-7-(2-methoxypyrimidin-5-yl)benzimidazole-5-carboxamide

C23H18ClF2N5O3 — CID 146507816

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-1-cyclopropyl-7-(2-methoxypyrimidin-5-yl)benzimidazole-5-carboxamide
SMILESCOc1ncc(-c2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc3ncn(C4CC4)c23)cn1
InChIInChI=1S/C23H18ClF2N5O3/c1-33-22-27-10-14(11-28-22)18-8-13(9-19-20(18)31(12-29-19)16-4-5-16)21(32)30-15-2-6-17(7-3-15)34-23(24,25)26/h2-3,6-12,16H,4-5H2,1H3,(H,30,32)
InChIKeyGHROTMCCLXBVTK-UHFFFAOYSA-N
MW485.88 g/mol
LogP5.26
Rot. Bonds7

About N-[4-[chloro(difluoro)methoxy]phenyl]-1-cyclopropyl-7-(2-methoxypyrimidin-5-yl)benzimidazole-5-carboxamide

N-[4-[chloro(difluoro)methoxy]phenyl]-1-cyclopropyl-7-(2-methoxypyrimidin-5-yl)benzimidazole-5-carboxamide (PubChem CID 146507816) has the molecular formula C23H18ClF2N5O3 and a molecular weight of 485.88 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-1-cyclopropyl-7-(2-methoxypyrimidin-5-yl)benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-1-cyclopropyl-7-(2-methoxypyrimidin-5-yl)benzimidazole-5-carboxamide
PubChem CID146507816
Molecular FormulaC23H18ClF2N5O3
Molecular Weight485.88 g/mol
Exact Mass485.11
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-1-cyclopropyl-7-(2-methoxypyrimidin-5-yl)benzimidazole-5-carboxamide
SMILESCOc1ncc(-c2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc3ncn(C4CC4)c23)cn1
InChIInChI=1S/C23H18ClF2N5O3/c1-33-22-27-10-14(11-28-22)18-8-13(9-19-20(18)31(12-29-19)16-4-5-16)21(32)30-15-2-6-17(7-3-15)34-23(24,25)26/h2-3,6-12,16H,4-5H2,1H3,(H,30,32)
InChIKeyGHROTMCCLXBVTK-UHFFFAOYSA-N
XLogP5.26
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.88
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-cyclopropyl-7-(2-methoxypyrimidin-5-yl)benzimidazole-5-carboxamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-1-cyclopropyl-7-(2-methoxypyrimidin-5-yl)benzimidazole-5-carboxamide (CID 146507816) is N-[4-[chloro(difluoro)methoxy]phenyl]-1-cyclopropyl-7-(2-methoxypyrimidin-5-yl)benzimidazole-5-carboxamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-1-cyclopropyl-7-(2-methoxypyrimidin-5-yl)benzimidazole-5-carboxamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-1-cyclopropyl-7-(2-methoxypyrimidin-5-yl)benzimidazole-5-carboxamide is COc1ncc(-c2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc3ncn(C4CC4)c23)cn1.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-1-cyclopropyl-7-(2-methoxypyrimidin-5-yl)benzimidazole-5-carboxamide?
The InChIKey is GHROTMCCLXBVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF2N5O3/c1-33-22-27-10-14(11-28-22)18-8-13(9-19-20(18)31(12-29-19)16-4-5-16)21(32)30-15-2-6-17(7-3-15)34-23(24,25)26/h2-3,6-12,16H,4-5H2,1H3,(H,30,32).
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-1-cyclopropyl-7-(2-methoxypyrimidin-5-yl)benzimidazole-5-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-1-cyclopropyl-7-(2-methoxypyrimidin-5-yl)benzimidazole-5-carboxamide has a molecular weight of 485.88 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[chloro(difluoro)methoxy]phenyl]-1-cyclopropyl-7-(2-methoxypyrimidin-5-yl)benzimidazole-5-carboxamide is sourced from PubChem (CID 146507816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).