[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-[3-hydroxy-3-[(1S)-1-(methylamino)ethyl]azetidin-1-yl]methanone

C22H23BrClFN4O2 — CID 58222214

IUPAC[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-[3-hydroxy-3-[(1S)-1-(methylamino)ethyl]azetidin-1-yl]methanone
SMILESCN[C@@H](C)C1(O)CN(C(=O)c2cc3c(ncn3C)c(F)c2Cc2ccc(Br)cc2Cl)C1
InChIInChI=1S/C22H23BrClFN4O2/c1-12(26-2)22(31)9-29(10-22)21(30)16-8-18-20(27-11-28(18)3)19(25)15(16)6-13-4-5-14(23)7-17(13)24/h4-5,7-8,11-12,26,31H,6,9-10H2,1-3H3/t12-/m0/s1
InChIKeyPPQXKAPYZCTTOU-LBPRGKRZSA-N
MW509.81 g/mol
LogP3.51
Rot. Bonds5

About [6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-[3-hydroxy-3-[(1S)-1-(methylamino)ethyl]azetidin-1-yl]methanone

[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-[3-hydroxy-3-[(1S)-1-(methylamino)ethyl]azetidin-1-yl]methanone (PubChem CID 58222214) has the molecular formula C22H23BrClFN4O2 and a molecular weight of 509.81 g/mol. Its IUPAC name is [6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-[3-hydroxy-3-[(1S)-1-(methylamino)ethyl]azetidin-1-yl]methanone.

Molecular Properties

Compound Name[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-[3-hydroxy-3-[(1S)-1-(methylamino)ethyl]azetidin-1-yl]methanone
PubChem CID58222214
Molecular FormulaC22H23BrClFN4O2
Molecular Weight509.81 g/mol
Exact Mass508.07
IUPAC Name[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-[3-hydroxy-3-[(1S)-1-(methylamino)ethyl]azetidin-1-yl]methanone
SMILESCN[C@@H](C)C1(O)CN(C(=O)c2cc3c(ncn3C)c(F)c2Cc2ccc(Br)cc2Cl)C1
InChIInChI=1S/C22H23BrClFN4O2/c1-12(26-2)22(31)9-29(10-22)21(30)16-8-18-20(27-11-28(18)3)19(25)15(16)6-13-4-5-14(23)7-17(13)24/h4-5,7-8,11-12,26,31H,6,9-10H2,1-3H3/t12-/m0/s1
InChIKeyPPQXKAPYZCTTOU-LBPRGKRZSA-N
XLogP3.51
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.81
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-[3-hydroxy-3-[(1S)-1-(methylamino)ethyl]azetidin-1-yl]methanone?
The IUPAC name of [6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-[3-hydroxy-3-[(1S)-1-(methylamino)ethyl]azetidin-1-yl]methanone (CID 58222214) is [6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-[3-hydroxy-3-[(1S)-1-(methylamino)ethyl]azetidin-1-yl]methanone.
What is the SMILES notation for [6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-[3-hydroxy-3-[(1S)-1-(methylamino)ethyl]azetidin-1-yl]methanone?
The canonical SMILES for [6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-[3-hydroxy-3-[(1S)-1-(methylamino)ethyl]azetidin-1-yl]methanone is CN[C@@H](C)C1(O)CN(C(=O)c2cc3c(ncn3C)c(F)c2Cc2ccc(Br)cc2Cl)C1.
What is the InChIKey of [6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-[3-hydroxy-3-[(1S)-1-(methylamino)ethyl]azetidin-1-yl]methanone?
The InChIKey is PPQXKAPYZCTTOU-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H23BrClFN4O2/c1-12(26-2)22(31)9-29(10-22)21(30)16-8-18-20(27-11-28(18)3)19(25)15(16)6-13-4-5-14(23)7-17(13)24/h4-5,7-8,11-12,26,31H,6,9-10H2,1-3H3/t12-/m0/s1.
What are the key properties of [6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-[3-hydroxy-3-[(1S)-1-(methylamino)ethyl]azetidin-1-yl]methanone?
[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-[3-hydroxy-3-[(1S)-1-(methylamino)ethyl]azetidin-1-yl]methanone has a molecular weight of 509.81 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-[3-hydroxy-3-[(1S)-1-(methylamino)ethyl]azetidin-1-yl]methanone is sourced from PubChem (CID 58222214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).