(3R)-5-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]spiro[1H-indole-3,3'-pyrrolidine]-2-one

C22H18F2N8O2 — CID 162721904

IUPAC(3R)-5-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]spiro[1H-indole-3,3'-pyrrolidine]-2-one
SMILESO=C1Nc2ccc(-c3cn(Cc4ccc(-c5nnc(C(F)F)o5)cn4)nn3)cc2[C@@]12CCNC2
InChIInChI=1S/C22H18F2N8O2/c23-18(24)20-30-29-19(34-20)13-1-3-14(26-8-13)9-32-10-17(28-31-32)12-2-4-16-15(7-12)22(21(33)27-16)5-6-25-11-22/h1-4,7-8,10,18,25H,5-6,9,11H2,(H,27,33)/t22-/m0/s1
InChIKeyJMODMHRQYFHBOV-QFIPXVFZSA-N
MW464.44 g/mol
LogP2.56
Rot. Bonds5

About (3R)-5-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]spiro[1H-indole-3,3'-pyrrolidine]-2-one

(3R)-5-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]spiro[1H-indole-3,3'-pyrrolidine]-2-one (PubChem CID 162721904) has the molecular formula C22H18F2N8O2 and a molecular weight of 464.44 g/mol. Its IUPAC name is (3R)-5-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]spiro[1H-indole-3,3'-pyrrolidine]-2-one.

Molecular Properties

Compound Name(3R)-5-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]spiro[1H-indole-3,3'-pyrrolidine]-2-one
PubChem CID162721904
Molecular FormulaC22H18F2N8O2
Molecular Weight464.44 g/mol
Exact Mass464.15
IUPAC Name(3R)-5-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]spiro[1H-indole-3,3'-pyrrolidine]-2-one
SMILESO=C1Nc2ccc(-c3cn(Cc4ccc(-c5nnc(C(F)F)o5)cn4)nn3)cc2[C@@]12CCNC2
InChIInChI=1S/C22H18F2N8O2/c23-18(24)20-30-29-19(34-20)13-1-3-14(26-8-13)9-32-10-17(28-31-32)12-2-4-16-15(7-12)22(21(33)27-16)5-6-25-11-22/h1-4,7-8,10,18,25H,5-6,9,11H2,(H,27,33)/t22-/m0/s1
InChIKeyJMODMHRQYFHBOV-QFIPXVFZSA-N
XLogP2.56
TPSA123.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.44
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (3R)-5-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]spiro[1H-indole-3,3'-pyrrolidine]-2-one?
The IUPAC name of (3R)-5-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]spiro[1H-indole-3,3'-pyrrolidine]-2-one (CID 162721904) is (3R)-5-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]spiro[1H-indole-3,3'-pyrrolidine]-2-one.
What is the SMILES notation for (3R)-5-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]spiro[1H-indole-3,3'-pyrrolidine]-2-one?
The canonical SMILES for (3R)-5-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]spiro[1H-indole-3,3'-pyrrolidine]-2-one is O=C1Nc2ccc(-c3cn(Cc4ccc(-c5nnc(C(F)F)o5)cn4)nn3)cc2[C@@]12CCNC2.
What is the InChIKey of (3R)-5-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]spiro[1H-indole-3,3'-pyrrolidine]-2-one?
The InChIKey is JMODMHRQYFHBOV-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H18F2N8O2/c23-18(24)20-30-29-19(34-20)13-1-3-14(26-8-13)9-32-10-17(28-31-32)12-2-4-16-15(7-12)22(21(33)27-16)5-6-25-11-22/h1-4,7-8,10,18,25H,5-6,9,11H2,(H,27,33)/t22-/m0/s1.
What are the key properties of (3R)-5-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]spiro[1H-indole-3,3'-pyrrolidine]-2-one?
(3R)-5-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]spiro[1H-indole-3,3'-pyrrolidine]-2-one has a molecular weight of 464.44 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]spiro[1H-indole-3,3'-pyrrolidine]-2-one is sourced from PubChem (CID 162721904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).