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

C23H22FN3O2 — CID 54650356

IUPAC(2S,3S,4S)-2-cyano-3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide
SMILESCCCNC(=O)N1[C@H](C#N)[C@H](c2ccc(C#Cc3cccc(F)c3)cc2)[C@H]1CO
InChIInChI=1S/C23H22FN3O2/c1-2-12-26-23(29)27-20(14-25)22(21(27)15-28)18-10-8-16(9-11-18)6-7-17-4-3-5-19(24)13-17/h3-5,8-11,13,20-22,28H,2,12,15H2,1H3,(H,26,29)/t20-,21-,22+/m1/s1
InChIKeyDECVPFAWLCQCPS-VSKRKVRLSA-N
MW391.45 g/mol
LogP3.00
Rot. Bonds4

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

(2S,3S,4S)-2-cyano-3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide (PubChem CID 54650356) has the molecular formula C23H22FN3O2 and a molecular weight of 391.45 g/mol. Its IUPAC name is (2S,3S,4S)-2-cyano-3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide.

Molecular Properties

Compound Name(2S,3S,4S)-2-cyano-3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide
PubChem CID54650356
Molecular FormulaC23H22FN3O2
Molecular Weight391.45 g/mol
Exact Mass391.17
IUPAC Name(2S,3S,4S)-2-cyano-3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide
SMILESCCCNC(=O)N1[C@H](C#N)[C@H](c2ccc(C#Cc3cccc(F)c3)cc2)[C@H]1CO
InChIInChI=1S/C23H22FN3O2/c1-2-12-26-23(29)27-20(14-25)22(21(27)15-28)18-10-8-16(9-11-18)6-7-17-4-3-5-19(24)13-17/h3-5,8-11,13,20-22,28H,2,12,15H2,1H3,(H,26,29)/t20-,21-,22+/m1/s1
InChIKeyDECVPFAWLCQCPS-VSKRKVRLSA-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 (2S,3S,4S)-2-cyano-3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide?
The IUPAC name of (2S,3S,4S)-2-cyano-3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide (CID 54650356) is (2S,3S,4S)-2-cyano-3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide.
What is the SMILES notation for (2S,3S,4S)-2-cyano-3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide?
The canonical SMILES for (2S,3S,4S)-2-cyano-3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide is CCCNC(=O)N1[C@H](C#N)[C@H](c2ccc(C#Cc3cccc(F)c3)cc2)[C@H]1CO.
What is the InChIKey of (2S,3S,4S)-2-cyano-3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide?
The InChIKey is DECVPFAWLCQCPS-VSKRKVRLSA-N. The full InChI is InChI=1S/C23H22FN3O2/c1-2-12-26-23(29)27-20(14-25)22(21(27)15-28)18-10-8-16(9-11-18)6-7-17-4-3-5-19(24)13-17/h3-5,8-11,13,20-22,28H,2,12,15H2,1H3,(H,26,29)/t20-,21-,22+/m1/s1.
What are the key properties of (2S,3S,4S)-2-cyano-3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide?
(2S,3S,4S)-2-cyano-3-[4-[2-(3-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 (2S,3S,4S)-2-cyano-3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide is sourced from PubChem (CID 54650356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).