2-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-5-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]-1,3,4-oxadiazole

C27H25FN6O — CID 56969214

IUPAC2-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-5-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]-1,3,4-oxadiazole
SMILESCc1cc(-c2n[nH]c3ccc(-c4nnc([C@@H]5CCCN(Cc6ccccc6F)C5)o4)cc23)ccn1
InChIInChI=1S/C27H25FN6O/c1-17-13-18(10-11-29-17)25-22-14-19(8-9-24(22)30-31-25)26-32-33-27(35-26)21-6-4-12-34(16-21)15-20-5-2-3-7-23(20)28/h2-3,5,7-11,13-14,21H,4,6,12,15-16H2,1H3,(H,30,31)/t21-/m1/s1
InChIKeyXGKKKBOSFZUMQR-OAQYLSRUSA-N
MW468.54 g/mol
LogP5.50
Rot. Bonds5

About 2-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-5-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]-1,3,4-oxadiazole

2-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-5-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]-1,3,4-oxadiazole (PubChem CID 56969214) has the molecular formula C27H25FN6O and a molecular weight of 468.54 g/mol. Its IUPAC name is 2-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-5-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-5-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]-1,3,4-oxadiazole
PubChem CID56969214
Molecular FormulaC27H25FN6O
Molecular Weight468.54 g/mol
Exact Mass468.21
IUPAC Name2-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-5-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]-1,3,4-oxadiazole
SMILESCc1cc(-c2n[nH]c3ccc(-c4nnc([C@@H]5CCCN(Cc6ccccc6F)C5)o4)cc23)ccn1
InChIInChI=1S/C27H25FN6O/c1-17-13-18(10-11-29-17)25-22-14-19(8-9-24(22)30-31-25)26-32-33-27(35-26)21-6-4-12-34(16-21)15-20-5-2-3-7-23(20)28/h2-3,5,7-11,13-14,21H,4,6,12,15-16H2,1H3,(H,30,31)/t21-/m1/s1
InChIKeyXGKKKBOSFZUMQR-OAQYLSRUSA-N
XLogP5.50
TPSA83.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.54
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-5-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-5-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]-1,3,4-oxadiazole (CID 56969214) is 2-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-5-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-5-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-5-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]-1,3,4-oxadiazole is Cc1cc(-c2n[nH]c3ccc(-c4nnc([C@@H]5CCCN(Cc6ccccc6F)C5)o4)cc23)ccn1.
What is the InChIKey of 2-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-5-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]-1,3,4-oxadiazole?
The InChIKey is XGKKKBOSFZUMQR-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H25FN6O/c1-17-13-18(10-11-29-17)25-22-14-19(8-9-24(22)30-31-25)26-32-33-27(35-26)21-6-4-12-34(16-21)15-20-5-2-3-7-23(20)28/h2-3,5,7-11,13-14,21H,4,6,12,15-16H2,1H3,(H,30,31)/t21-/m1/s1.
What are the key properties of 2-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-5-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]-1,3,4-oxadiazole?
2-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-5-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]-1,3,4-oxadiazole has a molecular weight of 468.54 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-5-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 56969214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).