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

C22H17ClF5N5O2 — CID 146507853

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-[(2S)-1-fluoropropan-2-yl]-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide
SMILESC[C@@H](CF)n1c(C(F)F)nc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3ccn[nH]3)c21
InChIInChI=1S/C22H17ClF5N5O2/c1-11(10-24)33-18-15(16-6-7-29-32-16)8-12(9-17(18)31-20(33)19(25)26)21(34)30-13-2-4-14(5-3-13)35-22(23,27)28/h2-9,11,19H,10H2,1H3,(H,29,32)(H,30,34)/t11-/m0/s1
InChIKeyFQWJQIWICAZVNL-NSHDSACASA-N
MW513.85 g/mol
LogP6.31
Rot. Bonds8

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

N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-[(2S)-1-fluoropropan-2-yl]-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide (PubChem CID 146507853) has the molecular formula C22H17ClF5N5O2 and a molecular weight of 513.85 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-[(2S)-1-fluoropropan-2-yl]-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-[(2S)-1-fluoropropan-2-yl]-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide
PubChem CID146507853
Molecular FormulaC22H17ClF5N5O2
Molecular Weight513.85 g/mol
Exact Mass513.10
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-[(2S)-1-fluoropropan-2-yl]-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide
SMILESC[C@@H](CF)n1c(C(F)F)nc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3ccn[nH]3)c21
InChIInChI=1S/C22H17ClF5N5O2/c1-11(10-24)33-18-15(16-6-7-29-32-16)8-12(9-17(18)31-20(33)19(25)26)21(34)30-13-2-4-14(5-3-13)35-22(23,27)28/h2-9,11,19H,10H2,1H3,(H,29,32)(H,30,34)/t11-/m0/s1
InChIKeyFQWJQIWICAZVNL-NSHDSACASA-N
XLogP6.31
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.85
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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]-2-(difluoromethyl)-1-[(2S)-1-fluoropropan-2-yl]-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-[(2S)-1-fluoropropan-2-yl]-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide (CID 146507853) is N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-[(2S)-1-fluoropropan-2-yl]-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-[(2S)-1-fluoropropan-2-yl]-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-[(2S)-1-fluoropropan-2-yl]-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide is C[C@@H](CF)n1c(C(F)F)nc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3ccn[nH]3)c21.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-[(2S)-1-fluoropropan-2-yl]-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide?
The InChIKey is FQWJQIWICAZVNL-NSHDSACASA-N. The full InChI is InChI=1S/C22H17ClF5N5O2/c1-11(10-24)33-18-15(16-6-7-29-32-16)8-12(9-17(18)31-20(33)19(25)26)21(34)30-13-2-4-14(5-3-13)35-22(23,27)28/h2-9,11,19H,10H2,1H3,(H,29,32)(H,30,34)/t11-/m0/s1.
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-[(2S)-1-fluoropropan-2-yl]-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-[(2S)-1-fluoropropan-2-yl]-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide has a molecular weight of 513.85 g/mol, XLogP of 6.31, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-1-[(2S)-1-fluoropropan-2-yl]-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide is sourced from PubChem (CID 146507853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).