[(2S,4R)-4-(1H-benzimidazol-2-ylsulfanyl)-1-[(2,6-difluorophenyl)methyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone

C23H24F2N4O2S — CID 42375743

IUPAC[(2S,4R)-4-(1H-benzimidazol-2-ylsulfanyl)-1-[(2,6-difluorophenyl)methyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone
SMILESO=C([C@@H]1C[C@@H](Sc2nc3ccccc3[nH]2)CN1Cc1c(F)cccc1F)N1CCOCC1
InChIInChI=1S/C23H24F2N4O2S/c24-17-4-3-5-18(25)16(17)14-29-13-15(12-21(29)22(30)28-8-10-31-11-9-28)32-23-26-19-6-1-2-7-20(19)27-23/h1-7,15,21H,8-14H2,(H,26,27)/t15-,21+/m1/s1
InChIKeyVYFMRXLIQCBEPS-VFNWGFHPSA-N
MW458.53 g/mol
LogP3.44
Rot. Bonds5

About [(2S,4R)-4-(1H-benzimidazol-2-ylsulfanyl)-1-[(2,6-difluorophenyl)methyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone

[(2S,4R)-4-(1H-benzimidazol-2-ylsulfanyl)-1-[(2,6-difluorophenyl)methyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone (PubChem CID 42375743) has the molecular formula C23H24F2N4O2S and a molecular weight of 458.53 g/mol. Its IUPAC name is [(2S,4R)-4-(1H-benzimidazol-2-ylsulfanyl)-1-[(2,6-difluorophenyl)methyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[(2S,4R)-4-(1H-benzimidazol-2-ylsulfanyl)-1-[(2,6-difluorophenyl)methyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone
PubChem CID42375743
Molecular FormulaC23H24F2N4O2S
Molecular Weight458.53 g/mol
Exact Mass458.16
IUPAC Name[(2S,4R)-4-(1H-benzimidazol-2-ylsulfanyl)-1-[(2,6-difluorophenyl)methyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone
SMILESO=C([C@@H]1C[C@@H](Sc2nc3ccccc3[nH]2)CN1Cc1c(F)cccc1F)N1CCOCC1
InChIInChI=1S/C23H24F2N4O2S/c24-17-4-3-5-18(25)16(17)14-29-13-15(12-21(29)22(30)28-8-10-31-11-9-28)32-23-26-19-6-1-2-7-20(19)27-23/h1-7,15,21H,8-14H2,(H,26,27)/t15-,21+/m1/s1
InChIKeyVYFMRXLIQCBEPS-VFNWGFHPSA-N
XLogP3.44
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.53
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-4-(1H-benzimidazol-2-ylsulfanyl)-1-[(2,6-difluorophenyl)methyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone?
The IUPAC name of [(2S,4R)-4-(1H-benzimidazol-2-ylsulfanyl)-1-[(2,6-difluorophenyl)methyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone (CID 42375743) is [(2S,4R)-4-(1H-benzimidazol-2-ylsulfanyl)-1-[(2,6-difluorophenyl)methyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [(2S,4R)-4-(1H-benzimidazol-2-ylsulfanyl)-1-[(2,6-difluorophenyl)methyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [(2S,4R)-4-(1H-benzimidazol-2-ylsulfanyl)-1-[(2,6-difluorophenyl)methyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone is O=C([C@@H]1C[C@@H](Sc2nc3ccccc3[nH]2)CN1Cc1c(F)cccc1F)N1CCOCC1.
What is the InChIKey of [(2S,4R)-4-(1H-benzimidazol-2-ylsulfanyl)-1-[(2,6-difluorophenyl)methyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone?
The InChIKey is VYFMRXLIQCBEPS-VFNWGFHPSA-N. The full InChI is InChI=1S/C23H24F2N4O2S/c24-17-4-3-5-18(25)16(17)14-29-13-15(12-21(29)22(30)28-8-10-31-11-9-28)32-23-26-19-6-1-2-7-20(19)27-23/h1-7,15,21H,8-14H2,(H,26,27)/t15-,21+/m1/s1.
What are the key properties of [(2S,4R)-4-(1H-benzimidazol-2-ylsulfanyl)-1-[(2,6-difluorophenyl)methyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone?
[(2S,4R)-4-(1H-benzimidazol-2-ylsulfanyl)-1-[(2,6-difluorophenyl)methyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone has a molecular weight of 458.53 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-4-(1H-benzimidazol-2-ylsulfanyl)-1-[(2,6-difluorophenyl)methyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 42375743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).