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

C26H25F2N5O2 — CID 134457279

IUPAC(5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-pyrrolidin-3-yl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCC(=O)N1c1ccc(F)c(F)c1)n2[C@@H]1CCNC1
InChIInChI=1S/C26H25F2N5O2/c1-14-25(15(2)35-31-14)16-3-6-22-21(11-16)30-26(33(22)18-9-10-29-13-18)23-7-8-24(34)32(23)17-4-5-19(27)20(28)12-17/h3-6,11-12,18,23,29H,7-10,13H2,1-2H3/t18-,23+/m1/s1
InChIKeyVLRIPGHVPSJTBG-JPYJTQIMSA-N
MW477.52 g/mol
LogP4.99
Rot. Bonds4

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

(5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-pyrrolidin-3-yl]benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 134457279) has the molecular formula C26H25F2N5O2 and a molecular weight of 477.52 g/mol. Its IUPAC name is (5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-pyrrolidin-3-yl]benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-pyrrolidin-3-yl]benzimidazol-2-yl]pyrrolidin-2-one
PubChem CID134457279
Molecular FormulaC26H25F2N5O2
Molecular Weight477.52 g/mol
Exact Mass477.20
IUPAC Name(5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-pyrrolidin-3-yl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCC(=O)N1c1ccc(F)c(F)c1)n2[C@@H]1CCNC1
InChIInChI=1S/C26H25F2N5O2/c1-14-25(15(2)35-31-14)16-3-6-22-21(11-16)30-26(33(22)18-9-10-29-13-18)23-7-8-24(34)32(23)17-4-5-19(27)20(28)12-17/h3-6,11-12,18,23,29H,7-10,13H2,1-2H3/t18-,23+/m1/s1
InChIKeyVLRIPGHVPSJTBG-JPYJTQIMSA-N
XLogP4.99
TPSA76.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-pyrrolidin-3-yl]benzimidazol-2-yl]pyrrolidin-2-one?
The IUPAC name of (5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-pyrrolidin-3-yl]benzimidazol-2-yl]pyrrolidin-2-one (CID 134457279) is (5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-pyrrolidin-3-yl]benzimidazol-2-yl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-pyrrolidin-3-yl]benzimidazol-2-yl]pyrrolidin-2-one?
The canonical SMILES for (5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-pyrrolidin-3-yl]benzimidazol-2-yl]pyrrolidin-2-one is Cc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCC(=O)N1c1ccc(F)c(F)c1)n2[C@@H]1CCNC1.
What is the InChIKey of (5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-pyrrolidin-3-yl]benzimidazol-2-yl]pyrrolidin-2-one?
The InChIKey is VLRIPGHVPSJTBG-JPYJTQIMSA-N. The full InChI is InChI=1S/C26H25F2N5O2/c1-14-25(15(2)35-31-14)16-3-6-22-21(11-16)30-26(33(22)18-9-10-29-13-18)23-7-8-24(34)32(23)17-4-5-19(27)20(28)12-17/h3-6,11-12,18,23,29H,7-10,13H2,1-2H3/t18-,23+/m1/s1.
What are the key properties of (5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-pyrrolidin-3-yl]benzimidazol-2-yl]pyrrolidin-2-one?
(5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-pyrrolidin-3-yl]benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 477.52 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-pyrrolidin-3-yl]benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 134457279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).