(2S,3S,4R)-2-cyano-3-[4-(2-cyclohexylethynyl)phenyl]-4-(hydroxymethyl)-N-propan-2-ylazetidine-1-carboxamide

C23H29N3O2 — CID 54650198

IUPAC(2S,3S,4R)-2-cyano-3-[4-(2-cyclohexylethynyl)phenyl]-4-(hydroxymethyl)-N-propan-2-ylazetidine-1-carboxamide
SMILESCC(C)NC(=O)N1[C@H](C#N)[C@H](c2ccc(C#CC3CCCCC3)cc2)[C@@H]1CO
InChIInChI=1S/C23H29N3O2/c1-16(2)25-23(28)26-20(14-24)22(21(26)15-27)19-12-10-18(11-13-19)9-8-17-6-4-3-5-7-17/h10-13,16-17,20-22,27H,3-7,15H2,1-2H3,(H,25,28)/t20-,21+,22+/m1/s1
InChIKeyFHQNTJUBGIRGFL-FSSWDIPSSA-N
MW379.50 g/mol
LogP3.39
Rot. Bonds3

About (2S,3S,4R)-2-cyano-3-[4-(2-cyclohexylethynyl)phenyl]-4-(hydroxymethyl)-N-propan-2-ylazetidine-1-carboxamide

(2S,3S,4R)-2-cyano-3-[4-(2-cyclohexylethynyl)phenyl]-4-(hydroxymethyl)-N-propan-2-ylazetidine-1-carboxamide (PubChem CID 54650198) has the molecular formula C23H29N3O2 and a molecular weight of 379.50 g/mol. Its IUPAC name is (2S,3S,4R)-2-cyano-3-[4-(2-cyclohexylethynyl)phenyl]-4-(hydroxymethyl)-N-propan-2-ylazetidine-1-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R)-2-cyano-3-[4-(2-cyclohexylethynyl)phenyl]-4-(hydroxymethyl)-N-propan-2-ylazetidine-1-carboxamide
PubChem CID54650198
Molecular FormulaC23H29N3O2
Molecular Weight379.50 g/mol
Exact Mass379.23
IUPAC Name(2S,3S,4R)-2-cyano-3-[4-(2-cyclohexylethynyl)phenyl]-4-(hydroxymethyl)-N-propan-2-ylazetidine-1-carboxamide
SMILESCC(C)NC(=O)N1[C@H](C#N)[C@H](c2ccc(C#CC3CCCCC3)cc2)[C@@H]1CO
InChIInChI=1S/C23H29N3O2/c1-16(2)25-23(28)26-20(14-24)22(21(26)15-27)19-12-10-18(11-13-19)9-8-17-6-4-3-5-7-17/h10-13,16-17,20-22,27H,3-7,15H2,1-2H3,(H,25,28)/t20-,21+,22+/m1/s1
InChIKeyFHQNTJUBGIRGFL-FSSWDIPSSA-N
XLogP3.39
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-2-cyano-3-[4-(2-cyclohexylethynyl)phenyl]-4-(hydroxymethyl)-N-propan-2-ylazetidine-1-carboxamide?
The IUPAC name of (2S,3S,4R)-2-cyano-3-[4-(2-cyclohexylethynyl)phenyl]-4-(hydroxymethyl)-N-propan-2-ylazetidine-1-carboxamide (CID 54650198) is (2S,3S,4R)-2-cyano-3-[4-(2-cyclohexylethynyl)phenyl]-4-(hydroxymethyl)-N-propan-2-ylazetidine-1-carboxamide.
What is the SMILES notation for (2S,3S,4R)-2-cyano-3-[4-(2-cyclohexylethynyl)phenyl]-4-(hydroxymethyl)-N-propan-2-ylazetidine-1-carboxamide?
The canonical SMILES for (2S,3S,4R)-2-cyano-3-[4-(2-cyclohexylethynyl)phenyl]-4-(hydroxymethyl)-N-propan-2-ylazetidine-1-carboxamide is CC(C)NC(=O)N1[C@H](C#N)[C@H](c2ccc(C#CC3CCCCC3)cc2)[C@@H]1CO.
What is the InChIKey of (2S,3S,4R)-2-cyano-3-[4-(2-cyclohexylethynyl)phenyl]-4-(hydroxymethyl)-N-propan-2-ylazetidine-1-carboxamide?
The InChIKey is FHQNTJUBGIRGFL-FSSWDIPSSA-N. The full InChI is InChI=1S/C23H29N3O2/c1-16(2)25-23(28)26-20(14-24)22(21(26)15-27)19-12-10-18(11-13-19)9-8-17-6-4-3-5-7-17/h10-13,16-17,20-22,27H,3-7,15H2,1-2H3,(H,25,28)/t20-,21+,22+/m1/s1.
What are the key properties of (2S,3S,4R)-2-cyano-3-[4-(2-cyclohexylethynyl)phenyl]-4-(hydroxymethyl)-N-propan-2-ylazetidine-1-carboxamide?
(2S,3S,4R)-2-cyano-3-[4-(2-cyclohexylethynyl)phenyl]-4-(hydroxymethyl)-N-propan-2-ylazetidine-1-carboxamide has a molecular weight of 379.50 g/mol, XLogP of 3.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-2-cyano-3-[4-(2-cyclohexylethynyl)phenyl]-4-(hydroxymethyl)-N-propan-2-ylazetidine-1-carboxamide is sourced from PubChem (CID 54650198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).