7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(3S)-5-oxopyrrolidin-3-yl]benzimidazole-5-carboxamide

C19H14BrClF2N4O3 — CID 146458741

IUPAC7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(3S)-5-oxopyrrolidin-3-yl]benzimidazole-5-carboxamide
SMILESO=C1C[C@H](n2cnc3cc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc(Br)c32)CN1
InChIInChI=1S/C19H14BrClF2N4O3/c20-14-5-10(6-15-17(14)27(9-25-15)12-7-16(28)24-8-12)18(29)26-11-1-3-13(4-2-11)30-19(21,22)23/h1-6,9,12H,7-8H2,(H,24,28)(H,26,29)/t12-/m0/s1
InChIKeyBFZAWJGVITXDRR-LBPRGKRZSA-N
MW499.70 g/mol
LogP4.28
Rot. Bonds5

About 7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(3S)-5-oxopyrrolidin-3-yl]benzimidazole-5-carboxamide

7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(3S)-5-oxopyrrolidin-3-yl]benzimidazole-5-carboxamide (PubChem CID 146458741) has the molecular formula C19H14BrClF2N4O3 and a molecular weight of 499.70 g/mol. Its IUPAC name is 7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(3S)-5-oxopyrrolidin-3-yl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(3S)-5-oxopyrrolidin-3-yl]benzimidazole-5-carboxamide
PubChem CID146458741
Molecular FormulaC19H14BrClF2N4O3
Molecular Weight499.70 g/mol
Exact Mass497.99
IUPAC Name7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(3S)-5-oxopyrrolidin-3-yl]benzimidazole-5-carboxamide
SMILESO=C1C[C@H](n2cnc3cc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc(Br)c32)CN1
InChIInChI=1S/C19H14BrClF2N4O3/c20-14-5-10(6-15-17(14)27(9-25-15)12-7-16(28)24-8-12)18(29)26-11-1-3-13(4-2-11)30-19(21,22)23/h1-6,9,12H,7-8H2,(H,24,28)(H,26,29)/t12-/m0/s1
InChIKeyBFZAWJGVITXDRR-LBPRGKRZSA-N
XLogP4.28
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.70
LogP ≤ 54.28
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 7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(3S)-5-oxopyrrolidin-3-yl]benzimidazole-5-carboxamide?
The IUPAC name of 7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(3S)-5-oxopyrrolidin-3-yl]benzimidazole-5-carboxamide (CID 146458741) is 7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(3S)-5-oxopyrrolidin-3-yl]benzimidazole-5-carboxamide.
What is the SMILES notation for 7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(3S)-5-oxopyrrolidin-3-yl]benzimidazole-5-carboxamide?
The canonical SMILES for 7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(3S)-5-oxopyrrolidin-3-yl]benzimidazole-5-carboxamide is O=C1C[C@H](n2cnc3cc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc(Br)c32)CN1.
What is the InChIKey of 7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(3S)-5-oxopyrrolidin-3-yl]benzimidazole-5-carboxamide?
The InChIKey is BFZAWJGVITXDRR-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H14BrClF2N4O3/c20-14-5-10(6-15-17(14)27(9-25-15)12-7-16(28)24-8-12)18(29)26-11-1-3-13(4-2-11)30-19(21,22)23/h1-6,9,12H,7-8H2,(H,24,28)(H,26,29)/t12-/m0/s1.
What are the key properties of 7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(3S)-5-oxopyrrolidin-3-yl]benzimidazole-5-carboxamide?
7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(3S)-5-oxopyrrolidin-3-yl]benzimidazole-5-carboxamide has a molecular weight of 499.70 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(3S)-5-oxopyrrolidin-3-yl]benzimidazole-5-carboxamide is sourced from PubChem (CID 146458741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).