2-[6-[[5-(2,3,4-trifluorophenyl)-1,3,4-oxadiazol-2-yl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide

C21H18F3N5O3 — CID 146586013

IUPAC2-[6-[[5-(2,3,4-trifluorophenyl)-1,3,4-oxadiazol-2-yl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide
SMILESNC(=O)c1cccnc1OC1CC2(CC(Nc3nnc(-c4ccc(F)c(F)c4F)o3)C2)C1
InChIInChI=1S/C21H18F3N5O3/c22-14-4-3-12(15(23)16(14)24)19-28-29-20(32-19)27-10-6-21(7-10)8-11(9-21)31-18-13(17(25)30)2-1-5-26-18/h1-5,10-11H,6-9H2,(H2,25,30)(H,27,29)
InChIKeyNNXSELAPOYDMCV-UHFFFAOYSA-N
MW445.40 g/mol
LogP3.45
Rot. Bonds6

About 2-[6-[[5-(2,3,4-trifluorophenyl)-1,3,4-oxadiazol-2-yl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide

2-[6-[[5-(2,3,4-trifluorophenyl)-1,3,4-oxadiazol-2-yl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide (PubChem CID 146586013) has the molecular formula C21H18F3N5O3 and a molecular weight of 445.40 g/mol. Its IUPAC name is 2-[6-[[5-(2,3,4-trifluorophenyl)-1,3,4-oxadiazol-2-yl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide.

Molecular Properties

Compound Name2-[6-[[5-(2,3,4-trifluorophenyl)-1,3,4-oxadiazol-2-yl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide
PubChem CID146586013
Molecular FormulaC21H18F3N5O3
Molecular Weight445.40 g/mol
Exact Mass445.14
IUPAC Name2-[6-[[5-(2,3,4-trifluorophenyl)-1,3,4-oxadiazol-2-yl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide
SMILESNC(=O)c1cccnc1OC1CC2(CC(Nc3nnc(-c4ccc(F)c(F)c4F)o3)C2)C1
InChIInChI=1S/C21H18F3N5O3/c22-14-4-3-12(15(23)16(14)24)19-28-29-20(32-19)27-10-6-21(7-10)8-11(9-21)31-18-13(17(25)30)2-1-5-26-18/h1-5,10-11H,6-9H2,(H2,25,30)(H,27,29)
InChIKeyNNXSELAPOYDMCV-UHFFFAOYSA-N
XLogP3.45
TPSA116.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.40
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[5-(2,3,4-trifluorophenyl)-1,3,4-oxadiazol-2-yl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide?
The IUPAC name of 2-[6-[[5-(2,3,4-trifluorophenyl)-1,3,4-oxadiazol-2-yl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide (CID 146586013) is 2-[6-[[5-(2,3,4-trifluorophenyl)-1,3,4-oxadiazol-2-yl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide.
What is the SMILES notation for 2-[6-[[5-(2,3,4-trifluorophenyl)-1,3,4-oxadiazol-2-yl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide?
The canonical SMILES for 2-[6-[[5-(2,3,4-trifluorophenyl)-1,3,4-oxadiazol-2-yl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide is NC(=O)c1cccnc1OC1CC2(CC(Nc3nnc(-c4ccc(F)c(F)c4F)o3)C2)C1.
What is the InChIKey of 2-[6-[[5-(2,3,4-trifluorophenyl)-1,3,4-oxadiazol-2-yl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide?
The InChIKey is NNXSELAPOYDMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O3/c22-14-4-3-12(15(23)16(14)24)19-28-29-20(32-19)27-10-6-21(7-10)8-11(9-21)31-18-13(17(25)30)2-1-5-26-18/h1-5,10-11H,6-9H2,(H2,25,30)(H,27,29).
What are the key properties of 2-[6-[[5-(2,3,4-trifluorophenyl)-1,3,4-oxadiazol-2-yl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide?
2-[6-[[5-(2,3,4-trifluorophenyl)-1,3,4-oxadiazol-2-yl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide has a molecular weight of 445.40 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[5-(2,3,4-trifluorophenyl)-1,3,4-oxadiazol-2-yl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide is sourced from PubChem (CID 146586013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).