[3-[(1S)-1-aminoethyl]-3-hydroxyazetidin-1-yl]-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]methanone

C21H21BrClFN4O2 — CID 58222309

IUPAC[3-[(1S)-1-aminoethyl]-3-hydroxyazetidin-1-yl]-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]methanone
SMILESC[C@H](N)C1(O)CN(C(=O)c2cc3c(ncn3C)c(F)c2Cc2ccc(Br)cc2Cl)C1
InChIInChI=1S/C21H21BrClFN4O2/c1-11(25)21(30)8-28(9-21)20(29)15-7-17-19(26-10-27(17)2)18(24)14(15)5-12-3-4-13(22)6-16(12)23/h3-4,6-7,10-11,30H,5,8-9,25H2,1-2H3/t11-/m0/s1
InChIKeyPRAPFAIMZRKPGS-NSHDSACASA-N
MW495.78 g/mol
LogP3.25
Rot. Bonds4

About [3-[(1S)-1-aminoethyl]-3-hydroxyazetidin-1-yl]-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]methanone

[3-[(1S)-1-aminoethyl]-3-hydroxyazetidin-1-yl]-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]methanone (PubChem CID 58222309) has the molecular formula C21H21BrClFN4O2 and a molecular weight of 495.78 g/mol. Its IUPAC name is [3-[(1S)-1-aminoethyl]-3-hydroxyazetidin-1-yl]-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]methanone.

Molecular Properties

Compound Name[3-[(1S)-1-aminoethyl]-3-hydroxyazetidin-1-yl]-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]methanone
PubChem CID58222309
Molecular FormulaC21H21BrClFN4O2
Molecular Weight495.78 g/mol
Exact Mass494.05
IUPAC Name[3-[(1S)-1-aminoethyl]-3-hydroxyazetidin-1-yl]-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]methanone
SMILESC[C@H](N)C1(O)CN(C(=O)c2cc3c(ncn3C)c(F)c2Cc2ccc(Br)cc2Cl)C1
InChIInChI=1S/C21H21BrClFN4O2/c1-11(25)21(30)8-28(9-21)20(29)15-7-17-19(26-10-27(17)2)18(24)14(15)5-12-3-4-13(22)6-16(12)23/h3-4,6-7,10-11,30H,5,8-9,25H2,1-2H3/t11-/m0/s1
InChIKeyPRAPFAIMZRKPGS-NSHDSACASA-N
XLogP3.25
TPSA84.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.78
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[(1S)-1-aminoethyl]-3-hydroxyazetidin-1-yl]-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]methanone?
The IUPAC name of [3-[(1S)-1-aminoethyl]-3-hydroxyazetidin-1-yl]-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]methanone (CID 58222309) is [3-[(1S)-1-aminoethyl]-3-hydroxyazetidin-1-yl]-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]methanone.
What is the SMILES notation for [3-[(1S)-1-aminoethyl]-3-hydroxyazetidin-1-yl]-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]methanone?
The canonical SMILES for [3-[(1S)-1-aminoethyl]-3-hydroxyazetidin-1-yl]-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]methanone is C[C@H](N)C1(O)CN(C(=O)c2cc3c(ncn3C)c(F)c2Cc2ccc(Br)cc2Cl)C1.
What is the InChIKey of [3-[(1S)-1-aminoethyl]-3-hydroxyazetidin-1-yl]-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]methanone?
The InChIKey is PRAPFAIMZRKPGS-NSHDSACASA-N. The full InChI is InChI=1S/C21H21BrClFN4O2/c1-11(25)21(30)8-28(9-21)20(29)15-7-17-19(26-10-27(17)2)18(24)14(15)5-12-3-4-13(22)6-16(12)23/h3-4,6-7,10-11,30H,5,8-9,25H2,1-2H3/t11-/m0/s1.
What are the key properties of [3-[(1S)-1-aminoethyl]-3-hydroxyazetidin-1-yl]-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]methanone?
[3-[(1S)-1-aminoethyl]-3-hydroxyazetidin-1-yl]-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]methanone has a molecular weight of 495.78 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1S)-1-aminoethyl]-3-hydroxyazetidin-1-yl]-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]methanone is sourced from PubChem (CID 58222309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).