(2R,3S,4R)-2-cyano-3-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide

C23H22FN3O2 — CID 54650717

IUPAC(2R,3S,4R)-2-cyano-3-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide
SMILESCCCNC(=O)N1[C@@H](C#N)[C@H](c2ccc(C#Cc3ccc(F)cc3)cc2)[C@@H]1CO
InChIInChI=1S/C23H22FN3O2/c1-2-13-26-23(29)27-20(14-25)22(21(27)15-28)18-9-5-16(6-10-18)3-4-17-7-11-19(24)12-8-17/h5-12,20-22,28H,2,13,15H2,1H3,(H,26,29)/t20-,21-,22-/m0/s1
InChIKeyLBWGLLZEKHPZRA-FKBYEOEOSA-N
MW391.45 g/mol
LogP3.00
Rot. Bonds4

About (2R,3S,4R)-2-cyano-3-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide

(2R,3S,4R)-2-cyano-3-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide (PubChem CID 54650717) has the molecular formula C23H22FN3O2 and a molecular weight of 391.45 g/mol. Its IUPAC name is (2R,3S,4R)-2-cyano-3-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide.

Molecular Properties

Compound Name(2R,3S,4R)-2-cyano-3-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide
PubChem CID54650717
Molecular FormulaC23H22FN3O2
Molecular Weight391.45 g/mol
Exact Mass391.17
IUPAC Name(2R,3S,4R)-2-cyano-3-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide
SMILESCCCNC(=O)N1[C@@H](C#N)[C@H](c2ccc(C#Cc3ccc(F)cc3)cc2)[C@@H]1CO
InChIInChI=1S/C23H22FN3O2/c1-2-13-26-23(29)27-20(14-25)22(21(27)15-28)18-9-5-16(6-10-18)3-4-17-7-11-19(24)12-8-17/h5-12,20-22,28H,2,13,15H2,1H3,(H,26,29)/t20-,21-,22-/m0/s1
InChIKeyLBWGLLZEKHPZRA-FKBYEOEOSA-N
XLogP3.00
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 53.00
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 (2R,3S,4R)-2-cyano-3-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide?
The IUPAC name of (2R,3S,4R)-2-cyano-3-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide (CID 54650717) is (2R,3S,4R)-2-cyano-3-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide.
What is the SMILES notation for (2R,3S,4R)-2-cyano-3-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide?
The canonical SMILES for (2R,3S,4R)-2-cyano-3-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide is CCCNC(=O)N1[C@@H](C#N)[C@H](c2ccc(C#Cc3ccc(F)cc3)cc2)[C@@H]1CO.
What is the InChIKey of (2R,3S,4R)-2-cyano-3-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide?
The InChIKey is LBWGLLZEKHPZRA-FKBYEOEOSA-N. The full InChI is InChI=1S/C23H22FN3O2/c1-2-13-26-23(29)27-20(14-25)22(21(27)15-28)18-9-5-16(6-10-18)3-4-17-7-11-19(24)12-8-17/h5-12,20-22,28H,2,13,15H2,1H3,(H,26,29)/t20-,21-,22-/m0/s1.
What are the key properties of (2R,3S,4R)-2-cyano-3-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide?
(2R,3S,4R)-2-cyano-3-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide has a molecular weight of 391.45 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-2-cyano-3-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide is sourced from PubChem (CID 54650717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).