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

C27H25FN4O2 — CID 66864242

IUPAC5-[4-[(1S,2R,4R)-2-[4-[(3-fluoro-2-pyridinyl)methoxy]phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,3,4-oxadiazol-2-amine
SMILESNc1nnc(-c2ccc([C@@]3(c4ccc(OCc5ncccc5F)cc4)C[C@@H]4CC[C@H]3C4)cc2)o1
InChIInChI=1S/C27H25FN4O2/c28-23-2-1-13-30-24(23)16-33-22-11-9-20(10-12-22)27(15-17-3-6-21(27)14-17)19-7-4-18(5-8-19)25-31-32-26(29)34-25/h1-2,4-5,7-13,17,21H,3,6,14-16H2,(H2,29,32)/t17-,21+,27-/m1/s1
InChIKeyBOHINRRWVFPRGL-ANZURSDLSA-N
MW456.52 g/mol
LogP5.54
Rot. Bonds6

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

5-[4-[(1S,2R,4R)-2-[4-[(3-fluoro-2-pyridinyl)methoxy]phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,3,4-oxadiazol-2-amine (PubChem CID 66864242) has the molecular formula C27H25FN4O2 and a molecular weight of 456.52 g/mol. Its IUPAC name is 5-[4-[(1S,2R,4R)-2-[4-[(3-fluoro-2-pyridinyl)methoxy]phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-[4-[(1S,2R,4R)-2-[4-[(3-fluoro-2-pyridinyl)methoxy]phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,3,4-oxadiazol-2-amine
PubChem CID66864242
Molecular FormulaC27H25FN4O2
Molecular Weight456.52 g/mol
Exact Mass456.20
IUPAC Name5-[4-[(1S,2R,4R)-2-[4-[(3-fluoro-2-pyridinyl)methoxy]phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,3,4-oxadiazol-2-amine
SMILESNc1nnc(-c2ccc([C@@]3(c4ccc(OCc5ncccc5F)cc4)C[C@@H]4CC[C@H]3C4)cc2)o1
InChIInChI=1S/C27H25FN4O2/c28-23-2-1-13-30-24(23)16-33-22-11-9-20(10-12-22)27(15-17-3-6-21(27)14-17)19-7-4-18(5-8-19)25-31-32-26(29)34-25/h1-2,4-5,7-13,17,21H,3,6,14-16H2,(H2,29,32)/t17-,21+,27-/m1/s1
InChIKeyBOHINRRWVFPRGL-ANZURSDLSA-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,2R,4R)-2-[4-[(3-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,2R,4R)-2-[4-[(3-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,2R,4R)-2-[4-[(3-fluoro-2-pyridinyl)methoxy]phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,3,4-oxadiazol-2-amine (CID 66864242) is 5-[4-[(1S,2R,4R)-2-[4-[(3-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,2R,4R)-2-[4-[(3-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,2R,4R)-2-[4-[(3-fluoro-2-pyridinyl)methoxy]phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,3,4-oxadiazol-2-amine is Nc1nnc(-c2ccc([C@@]3(c4ccc(OCc5ncccc5F)cc4)C[C@@H]4CC[C@H]3C4)cc2)o1.
What is the InChIKey of 5-[4-[(1S,2R,4R)-2-[4-[(3-fluoro-2-pyridinyl)methoxy]phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,3,4-oxadiazol-2-amine?
The InChIKey is BOHINRRWVFPRGL-ANZURSDLSA-N. The full InChI is InChI=1S/C27H25FN4O2/c28-23-2-1-13-30-24(23)16-33-22-11-9-20(10-12-22)27(15-17-3-6-21(27)14-17)19-7-4-18(5-8-19)25-31-32-26(29)34-25/h1-2,4-5,7-13,17,21H,3,6,14-16H2,(H2,29,32)/t17-,21+,27-/m1/s1.
What are the key properties of 5-[4-[(1S,2R,4R)-2-[4-[(3-fluoro-2-pyridinyl)methoxy]phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,3,4-oxadiazol-2-amine?
5-[4-[(1S,2R,4R)-2-[4-[(3-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,2R,4R)-2-[4-[(3-fluoro-2-pyridinyl)methoxy]phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 66864242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).