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

C20H21FN4O2 — CID 97492655

IUPAC(2R,3S)-5-N-(4-fluorophenyl)-2-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide
SMILESO=C(NCc1cccnc1)[C@@H]1C[C@]12CCN(C(=O)Nc1ccc(F)cc1)C2
InChIInChI=1S/C20H21FN4O2/c21-15-3-5-16(6-4-15)24-19(27)25-9-7-20(13-25)10-17(20)18(26)23-12-14-2-1-8-22-11-14/h1-6,8,11,17H,7,9-10,12-13H2,(H,23,26)(H,24,27)/t17-,20-/m0/s1
InChIKeyABQYFKTWLHNOKJ-PXNSSMCTSA-N
MW368.41 g/mol
LogP2.78
Rot. Bonds4

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

(2R,3S)-5-N-(4-fluorophenyl)-2-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide (PubChem CID 97492655) has the molecular formula C20H21FN4O2 and a molecular weight of 368.41 g/mol. Its IUPAC name is (2R,3S)-5-N-(4-fluorophenyl)-2-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide.

Molecular Properties

Compound Name(2R,3S)-5-N-(4-fluorophenyl)-2-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide
PubChem CID97492655
Molecular FormulaC20H21FN4O2
Molecular Weight368.41 g/mol
Exact Mass368.16
IUPAC Name(2R,3S)-5-N-(4-fluorophenyl)-2-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide
SMILESO=C(NCc1cccnc1)[C@@H]1C[C@]12CCN(C(=O)Nc1ccc(F)cc1)C2
InChIInChI=1S/C20H21FN4O2/c21-15-3-5-16(6-4-15)24-19(27)25-9-7-20(13-25)10-17(20)18(26)23-12-14-2-1-8-22-11-14/h1-6,8,11,17H,7,9-10,12-13H2,(H,23,26)(H,24,27)/t17-,20-/m0/s1
InChIKeyABQYFKTWLHNOKJ-PXNSSMCTSA-N
XLogP2.78
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 52.78
H-Bond Donors ≤ 52
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
(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
(2S,3S)-5-N-(4-fluorophenyl)-2-N-pyridin-3-yl-5-azaspiro[2.4]heptane-2,5-dicarboxamide
CID 97492534
5-N-(4-fluorophenyl)-2-N-pyridin-3-yl-5-azaspiro[2.4]heptane-2,5-dicarboxamide
CID 131646111
(2R,3S)-5-N-(3-ethylphenyl)-2-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide
CID 97492729
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-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

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-5-N-(4-fluorophenyl)-2-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide?
The IUPAC name of (2R,3S)-5-N-(4-fluorophenyl)-2-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide (CID 97492655) is (2R,3S)-5-N-(4-fluorophenyl)-2-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide.
What is the SMILES notation for (2R,3S)-5-N-(4-fluorophenyl)-2-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide?
The canonical SMILES for (2R,3S)-5-N-(4-fluorophenyl)-2-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide is O=C(NCc1cccnc1)[C@@H]1C[C@]12CCN(C(=O)Nc1ccc(F)cc1)C2.
What is the InChIKey of (2R,3S)-5-N-(4-fluorophenyl)-2-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide?
The InChIKey is ABQYFKTWLHNOKJ-PXNSSMCTSA-N. The full InChI is InChI=1S/C20H21FN4O2/c21-15-3-5-16(6-4-15)24-19(27)25-9-7-20(13-25)10-17(20)18(26)23-12-14-2-1-8-22-11-14/h1-6,8,11,17H,7,9-10,12-13H2,(H,23,26)(H,24,27)/t17-,20-/m0/s1.
What are the key properties of (2R,3S)-5-N-(4-fluorophenyl)-2-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide?
(2R,3S)-5-N-(4-fluorophenyl)-2-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide has a molecular weight of 368.41 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-5-N-(4-fluorophenyl)-2-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide is sourced from PubChem (CID 97492655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).