[2-(4-bromo-6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone

C22H17BrClFN4OS — CID 72694277

IUPAC[2-(4-bromo-6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
SMILESCc1nc(C(=O)N2CCCC2c2nc3c(Br)cc(F)cc3[nH]2)c(-c2cccc(Cl)c2)s1
InChIInChI=1S/C22H17BrClFN4OS/c1-11-26-19(20(31-11)12-4-2-5-13(24)8-12)22(30)29-7-3-6-17(29)21-27-16-10-14(25)9-15(23)18(16)28-21/h2,4-5,8-10,17H,3,6-7H2,1H3,(H,27,28)
InChIKeyBJCGHWKGGOLPRN-UHFFFAOYSA-N
MW519.83 g/mol
LogP6.53
Rot. Bonds3

About [2-(4-bromo-6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone

[2-(4-bromo-6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone (PubChem CID 72694277) has the molecular formula C22H17BrClFN4OS and a molecular weight of 519.83 g/mol. Its IUPAC name is [2-(4-bromo-6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[2-(4-bromo-6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
PubChem CID72694277
Molecular FormulaC22H17BrClFN4OS
Molecular Weight519.83 g/mol
Exact Mass518.00
IUPAC Name[2-(4-bromo-6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
SMILESCc1nc(C(=O)N2CCCC2c2nc3c(Br)cc(F)cc3[nH]2)c(-c2cccc(Cl)c2)s1
InChIInChI=1S/C22H17BrClFN4OS/c1-11-26-19(20(31-11)12-4-2-5-13(24)8-12)22(30)29-7-3-6-17(29)21-27-16-10-14(25)9-15(23)18(16)28-21/h2,4-5,8-10,17H,3,6-7H2,1H3,(H,27,28)
InChIKeyBJCGHWKGGOLPRN-UHFFFAOYSA-N
XLogP6.53
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.83
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The IUPAC name of [2-(4-bromo-6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone (CID 72694277) is [2-(4-bromo-6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [2-(4-bromo-6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [2-(4-bromo-6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone is Cc1nc(C(=O)N2CCCC2c2nc3c(Br)cc(F)cc3[nH]2)c(-c2cccc(Cl)c2)s1.
What is the InChIKey of [2-(4-bromo-6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The InChIKey is BJCGHWKGGOLPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrClFN4OS/c1-11-26-19(20(31-11)12-4-2-5-13(24)8-12)22(30)29-7-3-6-17(29)21-27-16-10-14(25)9-15(23)18(16)28-21/h2,4-5,8-10,17H,3,6-7H2,1H3,(H,27,28).
What are the key properties of [2-(4-bromo-6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
[2-(4-bromo-6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone has a molecular weight of 519.83 g/mol, XLogP of 6.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 72694277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).