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

C21H16ClF4N5O2 — CID 146507907

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2S)-1,1-difluoropropan-2-yl]-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide
SMILESC[C@@H](C(F)F)n1cnc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3ccn[nH]3)c21
InChIInChI=1S/C21H16ClF4N5O2/c1-11(19(23)24)31-10-27-17-9-12(8-15(18(17)31)16-6-7-28-30-16)20(32)29-13-2-4-14(5-3-13)33-21(22,25)26/h2-11,19H,1H3,(H,28,30)(H,29,32)/t11-/m0/s1
InChIKeyJHUOFPIRKKLGOG-NSHDSACASA-N
MW481.84 g/mol
LogP5.67
Rot. Bonds7

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

N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2S)-1,1-difluoropropan-2-yl]-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide (PubChem CID 146507907) has the molecular formula C21H16ClF4N5O2 and a molecular weight of 481.84 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2S)-1,1-difluoropropan-2-yl]-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2S)-1,1-difluoropropan-2-yl]-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide
PubChem CID146507907
Molecular FormulaC21H16ClF4N5O2
Molecular Weight481.84 g/mol
Exact Mass481.09
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2S)-1,1-difluoropropan-2-yl]-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide
SMILESC[C@@H](C(F)F)n1cnc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3ccn[nH]3)c21
InChIInChI=1S/C21H16ClF4N5O2/c1-11(19(23)24)31-10-27-17-9-12(8-15(18(17)31)16-6-7-28-30-16)20(32)29-13-2-4-14(5-3-13)33-21(22,25)26/h2-11,19H,1H3,(H,28,30)(H,29,32)/t11-/m0/s1
InChIKeyJHUOFPIRKKLGOG-NSHDSACASA-N
XLogP5.67
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.84
LogP ≤ 55.67
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]-1-[(2S)-1,1-difluoropropan-2-yl]-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2S)-1,1-difluoropropan-2-yl]-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide (CID 146507907) is N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2S)-1,1-difluoropropan-2-yl]-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2S)-1,1-difluoropropan-2-yl]-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2S)-1,1-difluoropropan-2-yl]-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide is C[C@@H](C(F)F)n1cnc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3ccn[nH]3)c21.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2S)-1,1-difluoropropan-2-yl]-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide?
The InChIKey is JHUOFPIRKKLGOG-NSHDSACASA-N. The full InChI is InChI=1S/C21H16ClF4N5O2/c1-11(19(23)24)31-10-27-17-9-12(8-15(18(17)31)16-6-7-28-30-16)20(32)29-13-2-4-14(5-3-13)33-21(22,25)26/h2-11,19H,1H3,(H,28,30)(H,29,32)/t11-/m0/s1.
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2S)-1,1-difluoropropan-2-yl]-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2S)-1,1-difluoropropan-2-yl]-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide has a molecular weight of 481.84 g/mol, XLogP of 5.67, 7 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]-1-[(2S)-1,1-difluoropropan-2-yl]-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide is sourced from PubChem (CID 146507907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).