5-[4-[(1S,2S,4R)-2-[4-[(5-fluoro-2-pyridinyl)methoxy]phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,3,4-oxadiazol-2-amine

C27H25FN4O2 — CID 66864460

IUPAC5-[4-[(1S,2S,4R)-2-[4-[(5-fluoro-2-pyridinyl)methoxy]phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,3,4-oxadiazol-2-amine
SMILESNc1nnc(-c2ccc([C@]3(c4ccc(OCc5ccc(F)cn5)cc4)C[C@@H]4CC[C@H]3C4)cc2)o1
InChIInChI=1S/C27H25FN4O2/c28-22-9-10-23(30-15-22)16-33-24-11-7-20(8-12-24)27(14-17-1-4-21(27)13-17)19-5-2-18(3-6-19)25-31-32-26(29)34-25/h2-3,5-12,15,17,21H,1,4,13-14,16H2,(H2,29,32)/t17-,21+,27+/m1/s1
InChIKeyHECIHYMOYJHEOS-OKTISSRRSA-N
MW456.52 g/mol
LogP5.54
Rot. Bonds6

About 5-[4-[(1S,2S,4R)-2-[4-[(5-fluoro-2-pyridinyl)methoxy]phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,3,4-oxadiazol-2-amine

5-[4-[(1S,2S,4R)-2-[4-[(5-fluoro-2-pyridinyl)methoxy]phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,3,4-oxadiazol-2-amine (PubChem CID 66864460) has the molecular formula C27H25FN4O2 and a molecular weight of 456.52 g/mol. Its IUPAC name is 5-[4-[(1S,2S,4R)-2-[4-[(5-fluoro-2-pyridinyl)methoxy]phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-[4-[(1S,2S,4R)-2-[4-[(5-fluoro-2-pyridinyl)methoxy]phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,3,4-oxadiazol-2-amine
PubChem CID66864460
Molecular FormulaC27H25FN4O2
Molecular Weight456.52 g/mol
Exact Mass456.20
IUPAC Name5-[4-[(1S,2S,4R)-2-[4-[(5-fluoro-2-pyridinyl)methoxy]phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,3,4-oxadiazol-2-amine
SMILESNc1nnc(-c2ccc([C@]3(c4ccc(OCc5ccc(F)cn5)cc4)C[C@@H]4CC[C@H]3C4)cc2)o1
InChIInChI=1S/C27H25FN4O2/c28-22-9-10-23(30-15-22)16-33-24-11-7-20(8-12-24)27(14-17-1-4-21(27)13-17)19-5-2-18(3-6-19)25-31-32-26(29)34-25/h2-3,5-12,15,17,21H,1,4,13-14,16H2,(H2,29,32)/t17-,21+,27+/m1/s1
InChIKeyHECIHYMOYJHEOS-OKTISSRRSA-N
XLogP5.54
TPSA87.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.52
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[4-[(1S,2S,4R)-2-[4-[(5-fluoro-2-pyridinyl)methoxy]phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,3,4-oxadiazol-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(1S,2S,4R)-2-[4-[(5-fluoro-2-pyridinyl)methoxy]phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-[4-[(1S,2S,4R)-2-[4-[(5-fluoro-2-pyridinyl)methoxy]phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,3,4-oxadiazol-2-amine (CID 66864460) is 5-[4-[(1S,2S,4R)-2-[4-[(5-fluoro-2-pyridinyl)methoxy]phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-[4-[(1S,2S,4R)-2-[4-[(5-fluoro-2-pyridinyl)methoxy]phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-[4-[(1S,2S,4R)-2-[4-[(5-fluoro-2-pyridinyl)methoxy]phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,3,4-oxadiazol-2-amine is Nc1nnc(-c2ccc([C@]3(c4ccc(OCc5ccc(F)cn5)cc4)C[C@@H]4CC[C@H]3C4)cc2)o1.
What is the InChIKey of 5-[4-[(1S,2S,4R)-2-[4-[(5-fluoro-2-pyridinyl)methoxy]phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,3,4-oxadiazol-2-amine?
The InChIKey is HECIHYMOYJHEOS-OKTISSRRSA-N. The full InChI is InChI=1S/C27H25FN4O2/c28-22-9-10-23(30-15-22)16-33-24-11-7-20(8-12-24)27(14-17-1-4-21(27)13-17)19-5-2-18(3-6-19)25-31-32-26(29)34-25/h2-3,5-12,15,17,21H,1,4,13-14,16H2,(H2,29,32)/t17-,21+,27+/m1/s1.
What are the key properties of 5-[4-[(1S,2S,4R)-2-[4-[(5-fluoro-2-pyridinyl)methoxy]phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,3,4-oxadiazol-2-amine?
5-[4-[(1S,2S,4R)-2-[4-[(5-fluoro-2-pyridinyl)methoxy]phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,3,4-oxadiazol-2-amine has a molecular weight of 456.52 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(1S,2S,4R)-2-[4-[(5-fluoro-2-pyridinyl)methoxy]phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 66864460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).