(2S,3R)-5-(3-fluoro-4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide

C20H22FN3O3S — CID 97492714

IUPAC(2S,3R)-5-(3-fluoro-4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CC[C@@]3(C[C@@H]3C(=O)NCc3cccnc3)C2)cc1F
InChIInChI=1S/C20H22FN3O3S/c1-14-4-5-16(9-18(14)21)28(26,27)24-8-6-20(13-24)10-17(20)19(25)23-12-15-3-2-7-22-11-15/h2-5,7,9,11,17H,6,8,10,12-13H2,1H3,(H,23,25)/t17-,20-/m1/s1
InChIKeyGEQARORJHWLDJN-YLJYHZDGSA-N
MW403.48 g/mol
LogP2.25
Rot. Bonds5

About (2S,3R)-5-(3-fluoro-4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide

(2S,3R)-5-(3-fluoro-4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide (PubChem CID 97492714) has the molecular formula C20H22FN3O3S and a molecular weight of 403.48 g/mol. Its IUPAC name is (2S,3R)-5-(3-fluoro-4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide.

Molecular Properties

Compound Name(2S,3R)-5-(3-fluoro-4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
PubChem CID97492714
Molecular FormulaC20H22FN3O3S
Molecular Weight403.48 g/mol
Exact Mass403.14
IUPAC Name(2S,3R)-5-(3-fluoro-4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CC[C@@]3(C[C@@H]3C(=O)NCc3cccnc3)C2)cc1F
InChIInChI=1S/C20H22FN3O3S/c1-14-4-5-16(9-18(14)21)28(26,27)24-8-6-20(13-24)10-17(20)19(25)23-12-15-3-2-7-22-11-15/h2-5,7,9,11,17H,6,8,10,12-13H2,1H3,(H,23,25)/t17-,20-/m1/s1
InChIKeyGEQARORJHWLDJN-YLJYHZDGSA-N
XLogP2.25
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3S)-5-(3-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 97492643
(2R,3R)-5-(3-fluoro-4-methylphenyl)sulfonyl-N-(furan-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 98778353
(2R,3R)-5-(4-methylphenyl)sulfonyl-N-(pyridin-4-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 98778370
6-(5-fluoro-2-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)-6-azaspiro[3.4]octane-8-carboxamide
CID 155881374
(2S,3S)-5-[2-(4-fluorophenyl)acetyl]-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 97492708
(2S,3S)-5-(2-methylbenzoyl)-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 97492673
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,3R)-5-N-(4-methylphenyl)-2-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide
CID 97492720
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

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-5-(3-fluoro-4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide?
The IUPAC name of (2S,3R)-5-(3-fluoro-4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide (CID 97492714) is (2S,3R)-5-(3-fluoro-4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide.
What is the SMILES notation for (2S,3R)-5-(3-fluoro-4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide?
The canonical SMILES for (2S,3R)-5-(3-fluoro-4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide is Cc1ccc(S(=O)(=O)N2CC[C@@]3(C[C@@H]3C(=O)NCc3cccnc3)C2)cc1F.
What is the InChIKey of (2S,3R)-5-(3-fluoro-4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide?
The InChIKey is GEQARORJHWLDJN-YLJYHZDGSA-N. The full InChI is InChI=1S/C20H22FN3O3S/c1-14-4-5-16(9-18(14)21)28(26,27)24-8-6-20(13-24)10-17(20)19(25)23-12-15-3-2-7-22-11-15/h2-5,7,9,11,17H,6,8,10,12-13H2,1H3,(H,23,25)/t17-,20-/m1/s1.
What are the key properties of (2S,3R)-5-(3-fluoro-4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide?
(2S,3R)-5-(3-fluoro-4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide has a molecular weight of 403.48 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-5-(3-fluoro-4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide is sourced from PubChem (CID 97492714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).