6-amino-5-[[5-[2-[4-(trifluoromethoxy)phenyl]acetyl]-5-azaspiro[2.4]heptan-7-yl]oxy]pyridine-3-carboxamide

C21H21F3N4O4 — CID 118868281

IUPAC6-amino-5-[[5-[2-[4-(trifluoromethoxy)phenyl]acetyl]-5-azaspiro[2.4]heptan-7-yl]oxy]pyridine-3-carboxamide
SMILESNC(=O)c1cnc(N)c(OC2CN(C(=O)Cc3ccc(OC(F)(F)F)cc3)CC23CC3)c1
InChIInChI=1S/C21H21F3N4O4/c22-21(23,24)32-14-3-1-12(2-4-14)7-17(29)28-10-16(20(11-28)5-6-20)31-15-8-13(19(26)30)9-27-18(15)25/h1-4,8-9,16H,5-7,10-11H2,(H2,25,27)(H2,26,30)
InChIKeyPXJYVOXRAVKQCT-UHFFFAOYSA-N
MW450.42 g/mol
LogP2.27
Rot. Bonds6

About 6-amino-5-[[5-[2-[4-(trifluoromethoxy)phenyl]acetyl]-5-azaspiro[2.4]heptan-7-yl]oxy]pyridine-3-carboxamide

6-amino-5-[[5-[2-[4-(trifluoromethoxy)phenyl]acetyl]-5-azaspiro[2.4]heptan-7-yl]oxy]pyridine-3-carboxamide (PubChem CID 118868281) has the molecular formula C21H21F3N4O4 and a molecular weight of 450.42 g/mol. Its IUPAC name is 6-amino-5-[[5-[2-[4-(trifluoromethoxy)phenyl]acetyl]-5-azaspiro[2.4]heptan-7-yl]oxy]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-amino-5-[[5-[2-[4-(trifluoromethoxy)phenyl]acetyl]-5-azaspiro[2.4]heptan-7-yl]oxy]pyridine-3-carboxamide
PubChem CID118868281
Molecular FormulaC21H21F3N4O4
Molecular Weight450.42 g/mol
Exact Mass450.15
IUPAC Name6-amino-5-[[5-[2-[4-(trifluoromethoxy)phenyl]acetyl]-5-azaspiro[2.4]heptan-7-yl]oxy]pyridine-3-carboxamide
SMILESNC(=O)c1cnc(N)c(OC2CN(C(=O)Cc3ccc(OC(F)(F)F)cc3)CC23CC3)c1
InChIInChI=1S/C21H21F3N4O4/c22-21(23,24)32-14-3-1-12(2-4-14)7-17(29)28-10-16(20(11-28)5-6-20)31-15-8-13(19(26)30)9-27-18(15)25/h1-4,8-9,16H,5-7,10-11H2,(H2,25,27)(H2,26,30)
InChIKeyPXJYVOXRAVKQCT-UHFFFAOYSA-N
XLogP2.27
TPSA120.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.42
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[[5-[2-[4-(trifluoromethoxy)phenyl]acetyl]-5-azaspiro[2.4]heptan-7-yl]oxy]pyridine-3-carboxamide?
The IUPAC name of 6-amino-5-[[5-[2-[4-(trifluoromethoxy)phenyl]acetyl]-5-azaspiro[2.4]heptan-7-yl]oxy]pyridine-3-carboxamide (CID 118868281) is 6-amino-5-[[5-[2-[4-(trifluoromethoxy)phenyl]acetyl]-5-azaspiro[2.4]heptan-7-yl]oxy]pyridine-3-carboxamide.
What is the SMILES notation for 6-amino-5-[[5-[2-[4-(trifluoromethoxy)phenyl]acetyl]-5-azaspiro[2.4]heptan-7-yl]oxy]pyridine-3-carboxamide?
The canonical SMILES for 6-amino-5-[[5-[2-[4-(trifluoromethoxy)phenyl]acetyl]-5-azaspiro[2.4]heptan-7-yl]oxy]pyridine-3-carboxamide is NC(=O)c1cnc(N)c(OC2CN(C(=O)Cc3ccc(OC(F)(F)F)cc3)CC23CC3)c1.
What is the InChIKey of 6-amino-5-[[5-[2-[4-(trifluoromethoxy)phenyl]acetyl]-5-azaspiro[2.4]heptan-7-yl]oxy]pyridine-3-carboxamide?
The InChIKey is PXJYVOXRAVKQCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O4/c22-21(23,24)32-14-3-1-12(2-4-14)7-17(29)28-10-16(20(11-28)5-6-20)31-15-8-13(19(26)30)9-27-18(15)25/h1-4,8-9,16H,5-7,10-11H2,(H2,25,27)(H2,26,30).
What are the key properties of 6-amino-5-[[5-[2-[4-(trifluoromethoxy)phenyl]acetyl]-5-azaspiro[2.4]heptan-7-yl]oxy]pyridine-3-carboxamide?
6-amino-5-[[5-[2-[4-(trifluoromethoxy)phenyl]acetyl]-5-azaspiro[2.4]heptan-7-yl]oxy]pyridine-3-carboxamide has a molecular weight of 450.42 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[[5-[2-[4-(trifluoromethoxy)phenyl]acetyl]-5-azaspiro[2.4]heptan-7-yl]oxy]pyridine-3-carboxamide is sourced from PubChem (CID 118868281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).