(5S)-5-[1-(3-aminocyclobutyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)pyrrolidin-2-one

C26H25F2N5O2 — CID 134457213

IUPAC(5S)-5-[1-(3-aminocyclobutyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)pyrrolidin-2-one
SMILESCc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCC(=O)N1c1ccc(F)c(F)c1)n2C1CC(N)C1
InChIInChI=1S/C26H25F2N5O2/c1-13-25(14(2)35-31-13)15-3-6-22-21(9-15)30-26(33(22)18-10-16(29)11-18)23-7-8-24(34)32(23)17-4-5-19(27)20(28)12-17/h3-6,9,12,16,18,23H,7-8,10-11,29H2,1-2H3/t16?,18?,23-/m0/s1
InChIKeyRYEWWIFCGBHCCF-KOBHVQJXSA-N
MW477.52 g/mol
LogP5.12
Rot. Bonds4

About (5S)-5-[1-(3-aminocyclobutyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)pyrrolidin-2-one

(5S)-5-[1-(3-aminocyclobutyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)pyrrolidin-2-one (PubChem CID 134457213) has the molecular formula C26H25F2N5O2 and a molecular weight of 477.52 g/mol. Its IUPAC name is (5S)-5-[1-(3-aminocyclobutyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[1-(3-aminocyclobutyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)pyrrolidin-2-one
PubChem CID134457213
Molecular FormulaC26H25F2N5O2
Molecular Weight477.52 g/mol
Exact Mass477.20
IUPAC Name(5S)-5-[1-(3-aminocyclobutyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)pyrrolidin-2-one
SMILESCc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCC(=O)N1c1ccc(F)c(F)c1)n2C1CC(N)C1
InChIInChI=1S/C26H25F2N5O2/c1-13-25(14(2)35-31-13)15-3-6-22-21(9-15)30-26(33(22)18-10-16(29)11-18)23-7-8-24(34)32(23)17-4-5-19(27)20(28)12-17/h3-6,9,12,16,18,23H,7-8,10-11,29H2,1-2H3/t16?,18?,23-/m0/s1
InChIKeyRYEWWIFCGBHCCF-KOBHVQJXSA-N
XLogP5.12
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.52
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[1-(3-aminocyclobutyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)pyrrolidin-2-one?
The IUPAC name of (5S)-5-[1-(3-aminocyclobutyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)pyrrolidin-2-one (CID 134457213) is (5S)-5-[1-(3-aminocyclobutyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[1-(3-aminocyclobutyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[1-(3-aminocyclobutyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)pyrrolidin-2-one is Cc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCC(=O)N1c1ccc(F)c(F)c1)n2C1CC(N)C1.
What is the InChIKey of (5S)-5-[1-(3-aminocyclobutyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)pyrrolidin-2-one?
The InChIKey is RYEWWIFCGBHCCF-KOBHVQJXSA-N. The full InChI is InChI=1S/C26H25F2N5O2/c1-13-25(14(2)35-31-13)15-3-6-22-21(9-15)30-26(33(22)18-10-16(29)11-18)23-7-8-24(34)32(23)17-4-5-19(27)20(28)12-17/h3-6,9,12,16,18,23H,7-8,10-11,29H2,1-2H3/t16?,18?,23-/m0/s1.
What are the key properties of (5S)-5-[1-(3-aminocyclobutyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)pyrrolidin-2-one?
(5S)-5-[1-(3-aminocyclobutyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)pyrrolidin-2-one has a molecular weight of 477.52 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[1-(3-aminocyclobutyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)pyrrolidin-2-one is sourced from PubChem (CID 134457213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).