(2S)-2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]propanamide

C25H23F2N5O2 — CID 146318445

IUPAC(2S)-2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]propanamide
SMILESCc1nnc(-c2ccc(NC(=O)[C@@H](C)C3[C@H]4CC(n5cnc6cc(F)c(F)cc65)C[C@@H]34)cc2)o1
InChIInChI=1S/C25H23F2N5O2/c1-12(24(33)29-15-5-3-14(4-6-15)25-31-30-13(2)34-25)23-17-7-16(8-18(17)23)32-11-28-21-9-19(26)20(27)10-22(21)32/h3-6,9-12,16-18,23H,7-8H2,1-2H3,(H,29,33)/t12-,16?,17-,18+,23?/m0/s1
InChIKeyZIVIGURIISDNBE-NQFNKCHCSA-N
MW463.49 g/mol
LogP5.14
Rot. Bonds5

About (2S)-2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]propanamide

(2S)-2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]propanamide (PubChem CID 146318445) has the molecular formula C25H23F2N5O2 and a molecular weight of 463.49 g/mol. Its IUPAC name is (2S)-2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]propanamide
PubChem CID146318445
Molecular FormulaC25H23F2N5O2
Molecular Weight463.49 g/mol
Exact Mass463.18
IUPAC Name(2S)-2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]propanamide
SMILESCc1nnc(-c2ccc(NC(=O)[C@@H](C)C3[C@H]4CC(n5cnc6cc(F)c(F)cc65)C[C@@H]34)cc2)o1
InChIInChI=1S/C25H23F2N5O2/c1-12(24(33)29-15-5-3-14(4-6-15)25-31-30-13(2)34-25)23-17-7-16(8-18(17)23)32-11-28-21-9-19(26)20(27)10-22(21)32/h3-6,9-12,16-18,23H,7-8H2,1-2H3,(H,29,33)/t12-,16?,17-,18+,23?/m0/s1
InChIKeyZIVIGURIISDNBE-NQFNKCHCSA-N
XLogP5.14
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.49
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]propanamide?
The IUPAC name of (2S)-2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]propanamide (CID 146318445) is (2S)-2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]propanamide.
What is the SMILES notation for (2S)-2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]propanamide?
The canonical SMILES for (2S)-2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]propanamide is Cc1nnc(-c2ccc(NC(=O)[C@@H](C)C3[C@H]4CC(n5cnc6cc(F)c(F)cc65)C[C@@H]34)cc2)o1.
What is the InChIKey of (2S)-2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]propanamide?
The InChIKey is ZIVIGURIISDNBE-NQFNKCHCSA-N. The full InChI is InChI=1S/C25H23F2N5O2/c1-12(24(33)29-15-5-3-14(4-6-15)25-31-30-13(2)34-25)23-17-7-16(8-18(17)23)32-11-28-21-9-19(26)20(27)10-22(21)32/h3-6,9-12,16-18,23H,7-8H2,1-2H3,(H,29,33)/t12-,16?,17-,18+,23?/m0/s1.
What are the key properties of (2S)-2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]propanamide?
(2S)-2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]propanamide has a molecular weight of 463.49 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S,5R)-3-(5,6-difluorobenzimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]-N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]propanamide is sourced from PubChem (CID 146318445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).