N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2S)-1-fluoropropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide

C22H17ClF3N5O2 — CID 146507804

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2S)-1-fluoropropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
SMILESC[C@@H](CF)n1cnc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3cncnc3)c21
InChIInChI=1S/C22H17ClF3N5O2/c1-13(8-24)31-12-29-19-7-14(6-18(20(19)31)15-9-27-11-28-10-15)21(32)30-16-2-4-17(5-3-16)33-22(23,25)26/h2-7,9-13H,8H2,1H3,(H,30,32)/t13-/m0/s1
InChIKeyQCHBQPUGAKEWCE-ZDUSSCGKSA-N
MW475.86 g/mol
LogP5.44
Rot. Bonds7

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

N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2S)-1-fluoropropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide (PubChem CID 146507804) has the molecular formula C22H17ClF3N5O2 and a molecular weight of 475.86 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2S)-1-fluoropropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2S)-1-fluoropropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
PubChem CID146507804
Molecular FormulaC22H17ClF3N5O2
Molecular Weight475.86 g/mol
Exact Mass475.10
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2S)-1-fluoropropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
SMILESC[C@@H](CF)n1cnc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3cncnc3)c21
InChIInChI=1S/C22H17ClF3N5O2/c1-13(8-24)31-12-29-19-7-14(6-18(20(19)31)15-9-27-11-28-10-15)21(32)30-16-2-4-17(5-3-16)33-22(23,25)26/h2-7,9-13H,8H2,1H3,(H,30,32)/t13-/m0/s1
InChIKeyQCHBQPUGAKEWCE-ZDUSSCGKSA-N
XLogP5.44
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.86
LogP ≤ 55.44
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-[(2S)-1-fluoropropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2S)-1-fluoropropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide (CID 146507804) is N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2S)-1-fluoropropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2S)-1-fluoropropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2S)-1-fluoropropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide is C[C@@H](CF)n1cnc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3cncnc3)c21.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2S)-1-fluoropropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?
The InChIKey is QCHBQPUGAKEWCE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H17ClF3N5O2/c1-13(8-24)31-12-29-19-7-14(6-18(20(19)31)15-9-27-11-28-10-15)21(32)30-16-2-4-17(5-3-16)33-22(23,25)26/h2-7,9-13H,8H2,1H3,(H,30,32)/t13-/m0/s1.
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2S)-1-fluoropropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2S)-1-fluoropropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide has a molecular weight of 475.86 g/mol, XLogP of 5.44, 7 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-[(2S)-1-fluoropropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide is sourced from PubChem (CID 146507804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).