(2S,3S)-5-[2-(4-fluorophenyl)acetyl]-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide

C21H22FN3O2 — CID 97492708

IUPAC(2S,3S)-5-[2-(4-fluorophenyl)acetyl]-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
SMILESO=C(NCc1cccnc1)[C@H]1C[C@]12CCN(C(=O)Cc1ccc(F)cc1)C2
InChIInChI=1S/C21H22FN3O2/c22-17-5-3-15(4-6-17)10-19(26)25-9-7-21(14-25)11-18(21)20(27)24-13-16-2-1-8-23-12-16/h1-6,8,12,18H,7,9-11,13-14H2,(H,24,27)/t18-,21+/m1/s1
InChIKeyHVOZTFXQJHITGU-NQIIRXRSSA-N
MW367.42 g/mol
LogP2.32
Rot. Bonds5

About (2S,3S)-5-[2-(4-fluorophenyl)acetyl]-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide

(2S,3S)-5-[2-(4-fluorophenyl)acetyl]-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide (PubChem CID 97492708) has the molecular formula C21H22FN3O2 and a molecular weight of 367.42 g/mol. Its IUPAC name is (2S,3S)-5-[2-(4-fluorophenyl)acetyl]-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S)-5-[2-(4-fluorophenyl)acetyl]-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
PubChem CID97492708
Molecular FormulaC21H22FN3O2
Molecular Weight367.42 g/mol
Exact Mass367.17
IUPAC Name(2S,3S)-5-[2-(4-fluorophenyl)acetyl]-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
SMILESO=C(NCc1cccnc1)[C@H]1C[C@]12CCN(C(=O)Cc1ccc(F)cc1)C2
InChIInChI=1S/C21H22FN3O2/c22-17-5-3-15(4-6-17)10-19(26)25-9-7-21(14-25)11-18(21)20(27)24-13-16-2-1-8-23-12-16/h1-6,8,12,18H,7,9-11,13-14H2,(H,24,27)/t18-,21+/m1/s1
InChIKeyHVOZTFXQJHITGU-NQIIRXRSSA-N
XLogP2.32
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-N-(4-fluorophenyl)-2-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide
CID 131646109
(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-(4-fluorobenzoyl)-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155844314
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
(2S,3S)-5-[2-(4-fluorophenyl)acetyl]-N-(thiophen-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 97493354
(2S,3R)-5-(4-chlorobenzoyl)-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 97492682
(2S,3S)-5-(2-methylbenzoyl)-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 97492673
(2S,3R)-5-N-(4-methylphenyl)-2-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide
CID 97492720
5-(4-methylbenzoyl)-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155842401
(2R,3S)-5-N-(3-ethylphenyl)-2-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide
CID 97492729

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-5-[2-(4-fluorophenyl)acetyl]-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide?
The IUPAC name of (2S,3S)-5-[2-(4-fluorophenyl)acetyl]-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide (CID 97492708) is (2S,3S)-5-[2-(4-fluorophenyl)acetyl]-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide.
What is the SMILES notation for (2S,3S)-5-[2-(4-fluorophenyl)acetyl]-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide?
The canonical SMILES for (2S,3S)-5-[2-(4-fluorophenyl)acetyl]-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide is O=C(NCc1cccnc1)[C@H]1C[C@]12CCN(C(=O)Cc1ccc(F)cc1)C2.
What is the InChIKey of (2S,3S)-5-[2-(4-fluorophenyl)acetyl]-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide?
The InChIKey is HVOZTFXQJHITGU-NQIIRXRSSA-N. The full InChI is InChI=1S/C21H22FN3O2/c22-17-5-3-15(4-6-17)10-19(26)25-9-7-21(14-25)11-18(21)20(27)24-13-16-2-1-8-23-12-16/h1-6,8,12,18H,7,9-11,13-14H2,(H,24,27)/t18-,21+/m1/s1.
What are the key properties of (2S,3S)-5-[2-(4-fluorophenyl)acetyl]-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide?
(2S,3S)-5-[2-(4-fluorophenyl)acetyl]-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide has a molecular weight of 367.42 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-5-[2-(4-fluorophenyl)acetyl]-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide is sourced from PubChem (CID 97492708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).