(5R)-1-(3-chloro-5-fluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]pyrrolidin-2-one

C27H27ClFN5O4S — CID 134457201

IUPAC(5R)-1-(3-chloro-5-fluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCc1noc(C)c1-c1ccc2c(c1)nc([C@H]1CCC(=O)N1c1cc(F)cc(Cl)c1)n2[C@@H]1CCN(S(C)(=O)=O)C1
InChIInChI=1S/C27H27ClFN5O4S/c1-15-26(16(2)38-31-15)17-4-5-23-22(10-17)30-27(34(23)20-8-9-32(14-20)39(3,36)37)24-6-7-25(35)33(24)21-12-18(28)11-19(29)13-21/h4-5,10-13,20,24H,6-9,14H2,1-3H3/t20-,24-/m1/s1
InChIKeyKHFVNUDHQRGVGL-HYBUGGRVSA-N
MW572.06 g/mol
LogP5.18
Rot. Bonds5

About (5R)-1-(3-chloro-5-fluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]pyrrolidin-2-one

(5R)-1-(3-chloro-5-fluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 134457201) has the molecular formula C27H27ClFN5O4S and a molecular weight of 572.06 g/mol. Its IUPAC name is (5R)-1-(3-chloro-5-fluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5R)-1-(3-chloro-5-fluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]pyrrolidin-2-one
PubChem CID134457201
Molecular FormulaC27H27ClFN5O4S
Molecular Weight572.06 g/mol
Exact Mass571.15
IUPAC Name(5R)-1-(3-chloro-5-fluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCc1noc(C)c1-c1ccc2c(c1)nc([C@H]1CCC(=O)N1c1cc(F)cc(Cl)c1)n2[C@@H]1CCN(S(C)(=O)=O)C1
InChIInChI=1S/C27H27ClFN5O4S/c1-15-26(16(2)38-31-15)17-4-5-23-22(10-17)30-27(34(23)20-8-9-32(14-20)39(3,36)37)24-6-7-25(35)33(24)21-12-18(28)11-19(29)13-21/h4-5,10-13,20,24H,6-9,14H2,1-3H3/t20-,24-/m1/s1
InChIKeyKHFVNUDHQRGVGL-HYBUGGRVSA-N
XLogP5.18
TPSA101.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.06
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (5R)-1-(3-chloro-5-fluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-1-(3-chloro-5-fluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]pyrrolidin-2-one?
The IUPAC name of (5R)-1-(3-chloro-5-fluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]pyrrolidin-2-one (CID 134457201) is (5R)-1-(3-chloro-5-fluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]pyrrolidin-2-one.
What is the SMILES notation for (5R)-1-(3-chloro-5-fluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]pyrrolidin-2-one?
The canonical SMILES for (5R)-1-(3-chloro-5-fluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]pyrrolidin-2-one is Cc1noc(C)c1-c1ccc2c(c1)nc([C@H]1CCC(=O)N1c1cc(F)cc(Cl)c1)n2[C@@H]1CCN(S(C)(=O)=O)C1.
What is the InChIKey of (5R)-1-(3-chloro-5-fluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]pyrrolidin-2-one?
The InChIKey is KHFVNUDHQRGVGL-HYBUGGRVSA-N. The full InChI is InChI=1S/C27H27ClFN5O4S/c1-15-26(16(2)38-31-15)17-4-5-23-22(10-17)30-27(34(23)20-8-9-32(14-20)39(3,36)37)24-6-7-25(35)33(24)21-12-18(28)11-19(29)13-21/h4-5,10-13,20,24H,6-9,14H2,1-3H3/t20-,24-/m1/s1.
What are the key properties of (5R)-1-(3-chloro-5-fluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]pyrrolidin-2-one?
(5R)-1-(3-chloro-5-fluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 572.06 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-(3-chloro-5-fluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 134457201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).