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

C19H20FN3O3S — CID 97492568

IUPAC(2S,3R)-5-(3-fluoro-4-methylphenyl)sulfonyl-N-pyridin-3-yl-5-azaspiro[2.4]heptane-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CC[C@@]3(C[C@@H]3C(=O)Nc3cccnc3)C2)cc1F
InChIInChI=1S/C19H20FN3O3S/c1-13-4-5-15(9-17(13)20)27(25,26)23-8-6-19(12-23)10-16(19)18(24)22-14-3-2-7-21-11-14/h2-5,7,9,11,16H,6,8,10,12H2,1H3,(H,22,24)/t16-,19-/m1/s1
InChIKeyJBQATZFCYDKNRE-VQIMIIECSA-N
MW389.45 g/mol
LogP2.57
Rot. Bonds4

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

(2S,3R)-5-(3-fluoro-4-methylphenyl)sulfonyl-N-pyridin-3-yl-5-azaspiro[2.4]heptane-2-carboxamide (PubChem CID 97492568) has the molecular formula C19H20FN3O3S and a molecular weight of 389.45 g/mol. Its IUPAC name is (2S,3R)-5-(3-fluoro-4-methylphenyl)sulfonyl-N-pyridin-3-yl-5-azaspiro[2.4]heptane-2-carboxamide.

Molecular Properties

Compound Name(2S,3R)-5-(3-fluoro-4-methylphenyl)sulfonyl-N-pyridin-3-yl-5-azaspiro[2.4]heptane-2-carboxamide
PubChem CID97492568
Molecular FormulaC19H20FN3O3S
Molecular Weight389.45 g/mol
Exact Mass389.12
IUPAC Name(2S,3R)-5-(3-fluoro-4-methylphenyl)sulfonyl-N-pyridin-3-yl-5-azaspiro[2.4]heptane-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CC[C@@]3(C[C@@H]3C(=O)Nc3cccnc3)C2)cc1F
InChIInChI=1S/C19H20FN3O3S/c1-13-4-5-15(9-17(13)20)27(25,26)23-8-6-19(12-23)10-16(19)18(24)22-14-3-2-7-21-11-14/h2-5,7,9,11,16H,6,8,10,12H2,1H3,(H,22,24)/t16-,19-/m1/s1
InChIKeyJBQATZFCYDKNRE-VQIMIIECSA-N
XLogP2.57
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-5-(3-fluoro-4-methylphenyl)sulfonyl-N-pyridin-3-yl-5-azaspiro[2.4]heptane-2-carboxamide?
The IUPAC name of (2S,3R)-5-(3-fluoro-4-methylphenyl)sulfonyl-N-pyridin-3-yl-5-azaspiro[2.4]heptane-2-carboxamide (CID 97492568) is (2S,3R)-5-(3-fluoro-4-methylphenyl)sulfonyl-N-pyridin-3-yl-5-azaspiro[2.4]heptane-2-carboxamide.
What is the SMILES notation for (2S,3R)-5-(3-fluoro-4-methylphenyl)sulfonyl-N-pyridin-3-yl-5-azaspiro[2.4]heptane-2-carboxamide?
The canonical SMILES for (2S,3R)-5-(3-fluoro-4-methylphenyl)sulfonyl-N-pyridin-3-yl-5-azaspiro[2.4]heptane-2-carboxamide is Cc1ccc(S(=O)(=O)N2CC[C@@]3(C[C@@H]3C(=O)Nc3cccnc3)C2)cc1F.
What is the InChIKey of (2S,3R)-5-(3-fluoro-4-methylphenyl)sulfonyl-N-pyridin-3-yl-5-azaspiro[2.4]heptane-2-carboxamide?
The InChIKey is JBQATZFCYDKNRE-VQIMIIECSA-N. The full InChI is InChI=1S/C19H20FN3O3S/c1-13-4-5-15(9-17(13)20)27(25,26)23-8-6-19(12-23)10-16(19)18(24)22-14-3-2-7-21-11-14/h2-5,7,9,11,16H,6,8,10,12H2,1H3,(H,22,24)/t16-,19-/m1/s1.
What are the key properties of (2S,3R)-5-(3-fluoro-4-methylphenyl)sulfonyl-N-pyridin-3-yl-5-azaspiro[2.4]heptane-2-carboxamide?
(2S,3R)-5-(3-fluoro-4-methylphenyl)sulfonyl-N-pyridin-3-yl-5-azaspiro[2.4]heptane-2-carboxamide has a molecular weight of 389.45 g/mol, XLogP of 2.57, 4 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-yl-5-azaspiro[2.4]heptane-2-carboxamide is sourced from PubChem (CID 97492568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).