N-[2-(pyridin-2-ylmethyl)-7-oxa-2-azaspiro[4.5]decan-10-yl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid

C21H29F3N4O4 — CID 171692507

IUPACN-[2-(pyridin-2-ylmethyl)-7-oxa-2-azaspiro[4.5]decan-10-yl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC1CCOCC12CCN(Cc1ccccn1)C2)N1CCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N4O2.C2HF3O2/c24-18(23-9-3-4-10-23)21-17-6-12-25-15-19(17)7-11-22(14-19)13-16-5-1-2-8-20-16;3-2(4,5)1(6)7/h1-2,5,8,17H,3-4,6-7,9-15H2,(H,21,24);(H,6,7)
InChIKeyWNSSTONKTNYTDQ-UHFFFAOYSA-N
MW458.48 g/mol
LogP2.50
Rot. Bonds3

About N-[2-(pyridin-2-ylmethyl)-7-oxa-2-azaspiro[4.5]decan-10-yl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid

N-[2-(pyridin-2-ylmethyl)-7-oxa-2-azaspiro[4.5]decan-10-yl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 171692507) has the molecular formula C21H29F3N4O4 and a molecular weight of 458.48 g/mol. Its IUPAC name is N-[2-(pyridin-2-ylmethyl)-7-oxa-2-azaspiro[4.5]decan-10-yl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-(pyridin-2-ylmethyl)-7-oxa-2-azaspiro[4.5]decan-10-yl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID171692507
Molecular FormulaC21H29F3N4O4
Molecular Weight458.48 g/mol
Exact Mass458.21
IUPAC NameN-[2-(pyridin-2-ylmethyl)-7-oxa-2-azaspiro[4.5]decan-10-yl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC1CCOCC12CCN(Cc1ccccn1)C2)N1CCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N4O2.C2HF3O2/c24-18(23-9-3-4-10-23)21-17-6-12-25-15-19(17)7-11-22(14-19)13-16-5-1-2-8-20-16;3-2(4,5)1(6)7/h1-2,5,8,17H,3-4,6-7,9-15H2,(H,21,24);(H,6,7)
InChIKeyWNSSTONKTNYTDQ-UHFFFAOYSA-N
XLogP2.50
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.48
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

7-(pyridin-2-ylmethyl)-2-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 171705449
9-(oxan-4-ylmethyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)
CID 155849125
4,9-bis(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 171693125
morpholin-4-yl-[2-(pyridin-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone;bis(2,2,2-trifluoroacetic acid)
CID 155841370
N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]morpholine-4-carboxamide
CID 175649113
2-[8-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]ethanol;bis(2,2,2-trifluoroacetic acid)
CID 155836746
7-(morpholin-4-ylmethyl)-2-(pyridin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;tris(2,2,2-trifluoroacetic acid)
CID 155833159
3-(morpholin-4-ylmethyl)-9-(pyridin-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155835612
2-ethylsulfonyl-11-(pyridin-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 155855463
[(3aR,6aS)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 155826919
4-(pyridin-2-ylmethyl)-8-(pyridin-4-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;tetrakis(2,2,2-trifluoroacetic acid)
CID 155863295
4-(pyridin-2-ylmethyl)-9-(pyridin-4-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tetrakis(2,2,2-trifluoroacetic acid)
CID 155828555

Frequently Asked Questions

What is the IUPAC name of N-[2-(pyridin-2-ylmethyl)-7-oxa-2-azaspiro[4.5]decan-10-yl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[2-(pyridin-2-ylmethyl)-7-oxa-2-azaspiro[4.5]decan-10-yl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid (CID 171692507) is N-[2-(pyridin-2-ylmethyl)-7-oxa-2-azaspiro[4.5]decan-10-yl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[2-(pyridin-2-ylmethyl)-7-oxa-2-azaspiro[4.5]decan-10-yl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2-(pyridin-2-ylmethyl)-7-oxa-2-azaspiro[4.5]decan-10-yl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid is O=C(NC1CCOCC12CCN(Cc1ccccn1)C2)N1CCCC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-(pyridin-2-ylmethyl)-7-oxa-2-azaspiro[4.5]decan-10-yl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is WNSSTONKTNYTDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O2.C2HF3O2/c24-18(23-9-3-4-10-23)21-17-6-12-25-15-19(17)7-11-22(14-19)13-16-5-1-2-8-20-16;3-2(4,5)1(6)7/h1-2,5,8,17H,3-4,6-7,9-15H2,(H,21,24);(H,6,7).
What are the key properties of N-[2-(pyridin-2-ylmethyl)-7-oxa-2-azaspiro[4.5]decan-10-yl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid?
N-[2-(pyridin-2-ylmethyl)-7-oxa-2-azaspiro[4.5]decan-10-yl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 458.48 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(pyridin-2-ylmethyl)-7-oxa-2-azaspiro[4.5]decan-10-yl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171692507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).