N-[4-[chloro(difluoro)methoxy]phenyl]-1-(3-fluorocyclobutyl)-7-pyrimidin-5-ylbenzimidazole-5-carboxamide

C23H17ClF3N5O2 — CID 146507796

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-1-(3-fluorocyclobutyl)-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2cncnc2)c2c(c1)ncn2C1CC(F)C1
InChIInChI=1S/C23H17ClF3N5O2/c24-23(26,27)34-18-3-1-16(2-4-18)31-22(33)13-5-19(14-9-28-11-29-10-14)21-20(6-13)30-12-32(21)17-7-15(25)8-17/h1-6,9-12,15,17H,7-8H2,(H,31,33)
InChIKeyMFIBCUZHCTYCHQ-UHFFFAOYSA-N
MW487.87 g/mol
LogP5.59
Rot. Bonds6

About N-[4-[chloro(difluoro)methoxy]phenyl]-1-(3-fluorocyclobutyl)-7-pyrimidin-5-ylbenzimidazole-5-carboxamide

N-[4-[chloro(difluoro)methoxy]phenyl]-1-(3-fluorocyclobutyl)-7-pyrimidin-5-ylbenzimidazole-5-carboxamide (PubChem CID 146507796) has the molecular formula C23H17ClF3N5O2 and a molecular weight of 487.87 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-1-(3-fluorocyclobutyl)-7-pyrimidin-5-ylbenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-1-(3-fluorocyclobutyl)-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
PubChem CID146507796
Molecular FormulaC23H17ClF3N5O2
Molecular Weight487.87 g/mol
Exact Mass487.10
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-1-(3-fluorocyclobutyl)-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2cncnc2)c2c(c1)ncn2C1CC(F)C1
InChIInChI=1S/C23H17ClF3N5O2/c24-23(26,27)34-18-3-1-16(2-4-18)31-22(33)13-5-19(14-9-28-11-29-10-14)21-20(6-13)30-12-32(21)17-7-15(25)8-17/h1-6,9-12,15,17H,7-8H2,(H,31,33)
InChIKeyMFIBCUZHCTYCHQ-UHFFFAOYSA-N
XLogP5.59
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.87
LogP ≤ 55.59
H-Bond Donors ≤ 51
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-(3-fluorocyclobutyl)-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-1-(3-fluorocyclobutyl)-7-pyrimidin-5-ylbenzimidazole-5-carboxamide (CID 146507796) is N-[4-[chloro(difluoro)methoxy]phenyl]-1-(3-fluorocyclobutyl)-7-pyrimidin-5-ylbenzimidazole-5-carboxamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-1-(3-fluorocyclobutyl)-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-1-(3-fluorocyclobutyl)-7-pyrimidin-5-ylbenzimidazole-5-carboxamide is O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2cncnc2)c2c(c1)ncn2C1CC(F)C1.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-1-(3-fluorocyclobutyl)-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?
The InChIKey is MFIBCUZHCTYCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF3N5O2/c24-23(26,27)34-18-3-1-16(2-4-18)31-22(33)13-5-19(14-9-28-11-29-10-14)21-20(6-13)30-12-32(21)17-7-15(25)8-17/h1-6,9-12,15,17H,7-8H2,(H,31,33).
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-1-(3-fluorocyclobutyl)-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-1-(3-fluorocyclobutyl)-7-pyrimidin-5-ylbenzimidazole-5-carboxamide has a molecular weight of 487.87 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[chloro(difluoro)methoxy]phenyl]-1-(3-fluorocyclobutyl)-7-pyrimidin-5-ylbenzimidazole-5-carboxamide is sourced from PubChem (CID 146507796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).