N-(pyridin-3-ylmethyl)-2-(pyrrolidine-1-carbonyl)-5-azaspiro[2.4]heptane-5-carboxamide;2,2,2-trifluoroacetic acid

C20H25F3N4O4 — CID 155860227

IUPACN-(pyridin-3-ylmethyl)-2-(pyrrolidine-1-carbonyl)-5-azaspiro[2.4]heptane-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCc1cccnc1)N1CCC2(CC2C(=O)N2CCCC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N4O2.C2HF3O2/c23-16(21-7-1-2-8-21)15-10-18(15)5-9-22(13-18)17(24)20-12-14-4-3-6-19-11-14;3-2(4,5)1(6)7/h3-4,6,11,15H,1-2,5,7-10,12-13H2,(H,20,24);(H,6,7)
InChIKeyKUDOVXKGWCNFIZ-UHFFFAOYSA-N
MW442.44 g/mol
LogP2.26
Rot. Bonds3

About N-(pyridin-3-ylmethyl)-2-(pyrrolidine-1-carbonyl)-5-azaspiro[2.4]heptane-5-carboxamide;2,2,2-trifluoroacetic acid

N-(pyridin-3-ylmethyl)-2-(pyrrolidine-1-carbonyl)-5-azaspiro[2.4]heptane-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155860227) has the molecular formula C20H25F3N4O4 and a molecular weight of 442.44 g/mol. Its IUPAC name is N-(pyridin-3-ylmethyl)-2-(pyrrolidine-1-carbonyl)-5-azaspiro[2.4]heptane-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(pyridin-3-ylmethyl)-2-(pyrrolidine-1-carbonyl)-5-azaspiro[2.4]heptane-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155860227
Molecular FormulaC20H25F3N4O4
Molecular Weight442.44 g/mol
Exact Mass442.18
IUPAC NameN-(pyridin-3-ylmethyl)-2-(pyrrolidine-1-carbonyl)-5-azaspiro[2.4]heptane-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCc1cccnc1)N1CCC2(CC2C(=O)N2CCCC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N4O2.C2HF3O2/c23-16(21-7-1-2-8-21)15-10-18(15)5-9-22(13-18)17(24)20-12-14-4-3-6-19-11-14;3-2(4,5)1(6)7/h3-4,6,11,15H,1-2,5,7-10,12-13H2,(H,20,24);(H,6,7)
InChIKeyKUDOVXKGWCNFIZ-UHFFFAOYSA-N
XLogP2.26
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3S)-N-(pyridin-3-ylmethyl)-2-(pyrrolidine-1-carbonyl)-5-azaspiro[2.4]heptane-5-carboxamide
CID 97396668
N-(pyridin-3-ylmethyl)-5-(pyrrolidine-1-carbonyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 131645501
(2R,3R)-N-(pyridin-3-ylmethyl)-5-(pyrrolidine-1-carbonyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 97492749
5-(4-fluorobenzoyl)-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155844314
5-(4-methylbenzoyl)-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155842401
(2S,3S)-5-N-benzyl-2-N-pyridin-3-yl-5-azaspiro[2.4]heptane-2,5-dicarboxamide
CID 97492569
(2S,3R)-5-N-benzyl-2-N-pyridin-3-yl-5-azaspiro[2.4]heptane-2,5-dicarboxamide
CID 97492570
(2R,3R)-5-N-(4-fluorophenyl)-2-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide
CID 97492653
(2R,3S)-5-N-(4-fluorophenyl)-2-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide
CID 97492655
5-N-(4-fluorophenyl)-2-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide
CID 131646109
(2S,3R)-5-N-(4-methylphenyl)-2-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide
CID 97492720
(2S,3S)-5-[2-(4-fluorophenyl)acetyl]-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 97492708

Frequently Asked Questions

What is the IUPAC name of N-(pyridin-3-ylmethyl)-2-(pyrrolidine-1-carbonyl)-5-azaspiro[2.4]heptane-5-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(pyridin-3-ylmethyl)-2-(pyrrolidine-1-carbonyl)-5-azaspiro[2.4]heptane-5-carboxamide;2,2,2-trifluoroacetic acid (CID 155860227) is N-(pyridin-3-ylmethyl)-2-(pyrrolidine-1-carbonyl)-5-azaspiro[2.4]heptane-5-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(pyridin-3-ylmethyl)-2-(pyrrolidine-1-carbonyl)-5-azaspiro[2.4]heptane-5-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(pyridin-3-ylmethyl)-2-(pyrrolidine-1-carbonyl)-5-azaspiro[2.4]heptane-5-carboxamide;2,2,2-trifluoroacetic acid is O=C(NCc1cccnc1)N1CCC2(CC2C(=O)N2CCCC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(pyridin-3-ylmethyl)-2-(pyrrolidine-1-carbonyl)-5-azaspiro[2.4]heptane-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is KUDOVXKGWCNFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2.C2HF3O2/c23-16(21-7-1-2-8-21)15-10-18(15)5-9-22(13-18)17(24)20-12-14-4-3-6-19-11-14;3-2(4,5)1(6)7/h3-4,6,11,15H,1-2,5,7-10,12-13H2,(H,20,24);(H,6,7).
What are the key properties of N-(pyridin-3-ylmethyl)-2-(pyrrolidine-1-carbonyl)-5-azaspiro[2.4]heptane-5-carboxamide;2,2,2-trifluoroacetic acid?
N-(pyridin-3-ylmethyl)-2-(pyrrolidine-1-carbonyl)-5-azaspiro[2.4]heptane-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 442.44 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(pyridin-3-ylmethyl)-2-(pyrrolidine-1-carbonyl)-5-azaspiro[2.4]heptane-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155860227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).